N-benzyl-2-[(1S,3R)-3-[3-(trifluoromethyl)phenoxy]cyclohexyl]propan-1-amine;N-methyl-2-[(1S,3R)-3-(3-methylphenoxy)cyclohexyl]-N-(pyridin-4-ylmethyl)propan-1-amine;2-[(1S,3R)-3-(3-methylphenoxy)cyclohexyl]-N-propan-2-yl-N-(pyridin-4-ylmethyl)propan-1-amine;2-[2-[(1S,3R)-3-(3-methylphenoxy)cyclohexyl]propyl-(pyridin-4-ylmethyl)amino]acetonitrile

C95H127F3N8O4 — CID 158438510

IUPACN-benzyl-2-[(1S,3R)-3-[3-(trifluoromethyl)phenoxy]cyclohexyl]propan-1-amine;N-methyl-2-[(1S,3R)-3-(3-methylphenoxy)cyclohexyl]-N-(pyridin-4-ylmethyl)propan-1-amine;2-[(1S,3R)-3-(3-methylphenoxy)cyclohexyl]-N-propan-2-yl-N-(pyridin-4-ylmethyl)propan-1-amine;2-[2-[(1S,3R)-3-(3-methylphenoxy)cyclohexyl]propyl-(pyridin-4-ylmethyl)amino]acetonitrile
SMILESCC(CNCc1ccccc1)[C@H]1CCC[C@@H](Oc2cccc(C(F)(F)F)c2)C1.Cc1cccc(O[C@@H]2CCC[C@H](C(C)CN(C)Cc3ccncc3)C2)c1.Cc1cccc(O[C@@H]2CCC[C@H](C(C)CN(CC#N)Cc3ccncc3)C2)c1.Cc1cccc(O[C@@H]2CCC[C@H](C(C)CN(Cc3ccncc3)C(C)C)C2)c1
InChIInChI=1S/C25H36N2O.C24H31N3O.C23H28F3NO.C23H32N2O/c1-19(2)27(18-22-11-13-26-14-12-22)17-21(4)23-8-6-10-25(16-23)28-24-9-5-7-20(3)15-24;1-19-5-3-7-23(15-19)28-24-8-4-6-22(16-24)20(2)17-27(14-11-25)18-21-9-12-26-13-10-21;1-17(15-27-16-18-7-3-2-4-8-18)19-9-5-11-21(13-19)28-22-12-6-10-20(14-22)23(24,25)26;1-18-6-4-8-22(14-18)26-23-9-5-7-21(15-23)19(2)16-25(3)17-20-10-12-24-13-11-20/h5,7,9,11-15,19,21,23,25H,6,8,10,16-18H2,1-4H3;3,5,7,9-10,12-13,15,20,22,24H,4,6,8,14,16-18H2,1-2H3;2-4,6-8,10,12,14,17,19,21,27H,5,9,11,13,15-16H2,1H3;4,6,8,10-14,19,21,23H,5,7,9,15-17H2,1-3H3/t21?,23-,25+;20?,22-,24+;17?,19-,21+;19?,21-,23+/m0000/s1
InChIKeyHCNHRYJNPAYQOT-FYMQSLJVSA-N
MW1502.11 g/mol
LogP22.03
Rot. Bonds30

About N-benzyl-2-[(1S,3R)-3-[3-(trifluoromethyl)phenoxy]cyclohexyl]propan-1-amine;N-methyl-2-[(1S,3R)-3-(3-methylphenoxy)cyclohexyl]-N-(pyridin-4-ylmethyl)propan-1-amine;2-[(1S,3R)-3-(3-methylphenoxy)cyclohexyl]-N-propan-2-yl-N-(pyridin-4-ylmethyl)propan-1-amine;2-[2-[(1S,3R)-3-(3-methylphenoxy)cyclohexyl]propyl-(pyridin-4-ylmethyl)amino]acetonitrile

N-benzyl-2-[(1S,3R)-3-[3-(trifluoromethyl)phenoxy]cyclohexyl]propan-1-amine;N-methyl-2-[(1S,3R)-3-(3-methylphenoxy)cyclohexyl]-N-(pyridin-4-ylmethyl)propan-1-amine;2-[(1S,3R)-3-(3-methylphenoxy)cyclohexyl]-N-propan-2-yl-N-(pyridin-4-ylmethyl)propan-1-amine;2-[2-[(1S,3R)-3-(3-methylphenoxy)cyclohexyl]propyl-(pyridin-4-ylmethyl)amino]acetonitrile (PubChem CID 158438510) has the molecular formula C95H127F3N8O4 and a molecular weight of 1502.11 g/mol. Its IUPAC name is N-benzyl-2-[(1S,3R)-3-[3-(trifluoromethyl)phenoxy]cyclohexyl]propan-1-amine;N-methyl-2-[(1S,3R)-3-(3-methylphenoxy)cyclohexyl]-N-(pyridin-4-ylmethyl)propan-1-amine;2-[(1S,3R)-3-(3-methylphenoxy)cyclohexyl]-N-propan-2-yl-N-(pyridin-4-ylmethyl)propan-1-amine;2-[2-[(1S,3R)-3-(3-methylphenoxy)cyclohexyl]propyl-(pyridin-4-ylmethyl)amino]acetonitrile.

Molecular Properties

Compound NameN-benzyl-2-[(1S,3R)-3-[3-(trifluoromethyl)phenoxy]cyclohexyl]propan-1-amine;N-methyl-2-[(1S,3R)-3-(3-methylphenoxy)cyclohexyl]-N-(pyridin-4-ylmethyl)propan-1-amine;2-[(1S,3R)-3-(3-methylphenoxy)cyclohexyl]-N-propan-2-yl-N-(pyridin-4-ylmethyl)propan-1-amine;2-[2-[(1S,3R)-3-(3-methylphenoxy)cyclohexyl]propyl-(pyridin-4-ylmethyl)amino]acetonitrile
PubChem CID158438510
Molecular FormulaC95H127F3N8O4
Molecular Weight1502.11 g/mol
Exact Mass1500.99
IUPAC NameN-benzyl-2-[(1S,3R)-3-[3-(trifluoromethyl)phenoxy]cyclohexyl]propan-1-amine;N-methyl-2-[(1S,3R)-3-(3-methylphenoxy)cyclohexyl]-N-(pyridin-4-ylmethyl)propan-1-amine;2-[(1S,3R)-3-(3-methylphenoxy)cyclohexyl]-N-propan-2-yl-N-(pyridin-4-ylmethyl)propan-1-amine;2-[2-[(1S,3R)-3-(3-methylphenoxy)cyclohexyl]propyl-(pyridin-4-ylmethyl)amino]acetonitrile
SMILESCC(CNCc1ccccc1)[C@H]1CCC[C@@H](Oc2cccc(C(F)(F)F)c2)C1.Cc1cccc(O[C@@H]2CCC[C@H](C(C)CN(C)Cc3ccncc3)C2)c1.Cc1cccc(O[C@@H]2CCC[C@H](C(C)CN(CC#N)Cc3ccncc3)C2)c1.Cc1cccc(O[C@@H]2CCC[C@H](C(C)CN(Cc3ccncc3)C(C)C)C2)c1
InChIInChI=1S/C25H36N2O.C24H31N3O.C23H28F3NO.C23H32N2O/c1-19(2)27(18-22-11-13-26-14-12-22)17-21(4)23-8-6-10-25(16-23)28-24-9-5-7-20(3)15-24;1-19-5-3-7-23(15-19)28-24-8-4-6-22(16-24)20(2)17-27(14-11-25)18-21-9-12-26-13-10-21;1-17(15-27-16-18-7-3-2-4-8-18)19-9-5-11-21(13-19)28-22-12-6-10-20(14-22)23(24,25)26;1-18-6-4-8-22(14-18)26-23-9-5-7-21(15-23)19(2)16-25(3)17-20-10-12-24-13-11-20/h5,7,9,11-15,19,21,23,25H,6,8,10,16-18H2,1-4H3;3,5,7,9-10,12-13,15,20,22,24H,4,6,8,14,16-18H2,1-2H3;2-4,6-8,10,12,14,17,19,21,27H,5,9,11,13,15-16H2,1H3;4,6,8,10-14,19,21,23H,5,7,9,15-17H2,1-3H3/t21?,23-,25+;20?,22-,24+;17?,19-,21+;19?,21-,23+/m0000/s1
InChIKeyHCNHRYJNPAYQOT-FYMQSLJVSA-N
XLogP22.03
TPSA121.13 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds30
Heavy Atoms110
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001502.11
LogP ≤ 522.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

Analyze N-benzyl-2-[(1S,3R)-3-[3-(trifluoromethyl)phenoxy]cyclohexyl]propan-1-amine;N-methyl-2-[(1S,3R)-3-(3-methylphenoxy)cyclohexyl]-N-(pyridin-4-ylmethyl)propan-1-amine;2-[(1S,3R)-3-(3-methylphenoxy)cyclohexyl]-N-propan-2-yl-N-(pyridin-4-ylmethyl)propan-1-amine;2-[2-[(1S,3R)-3-(3-methylphenoxy)cyclohexyl]propyl-(pyridin-4-ylmethyl)amino]acetonitrile with MolForge

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Related Compounds

3-[4-[1-[[4-[Tris[4-[[4-[4-(3-aminopropoxy)phenyl]pyridin-1-ium-1-yl]methyl]phenyl]methyl]phenyl]methyl]pyridin-1-ium-4-yl]phenoxy]propan-1-amine tetrachloride
CID 177650419
(1R)-N-[[6-methoxy-5-[6-(2,2,2-trifluoroethoxy)pyridin-3-yl]pyridin-3-yl]methyl]-1-phenylethanamine
CID 45376361
5-[3-[(4-Butoxyphenyl)methyl]-2-(4-ethoxyphenyl)-1,5-bis(6-fluoro-3-pyridinyl)-4-(4-propoxyphenyl)pentan-3-yl]-2-fluoropyridine
CID 67924038
7-(2,5-Difluorophenyl)-3-methyl-5-[5-[3-(piperidin-4-ylmethoxy)phenyl]-3-pyridinyl]-2,3-dihydro-1,8-naphthyridine
CID 68264708
N-[[6-methoxy-5-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-3-pyridinyl]methyl]-1-phenylethanamine
CID 75112464
2-[3-(diethoxyphosphorylmethyl)phenoxy]-5-(trifluoromethyl)pyridine;2-[2-[(E)-[(3R)-3-methylpiperidin-4-ylidene]methyl]phenoxy]-5-(trifluoromethyl)pyridine
CID 87197134
2-[3-(diethoxyphosphorylmethyl)phenoxy]-5-(trifluoromethyl)pyridine;2-[3-[(E)-(3-methylpiperidin-4-ylidene)methyl]phenoxy]-5-(trifluoromethyl)pyridine
CID 88003698
N-(pyridin-3-ylmethyl)-2-[3-[3-(trifluoromethyl)phenoxy]cyclohexyl]propan-1-amine
CID 134248696
N-(pyridin-3-ylmethyl)-2-[(1S,3R)-3-[3-(trifluoromethyl)phenoxy]cyclohexyl]propan-1-amine
CID 134248699
N-(pyridin-4-ylmethyl)-2-[3-[3-(trifluoromethyl)phenoxy]cyclohexyl]propan-1-amine
CID 134248702
N-(pyridin-4-ylmethyl)-2-[(1S,3R)-3-[3-(trifluoromethyl)phenoxy]cyclohexyl]propan-1-amine
CID 134248704
N-(pyridin-4-ylmethyl)-2-[(3R)-3-[3-(trifluoromethyl)phenoxy]cyclohexyl]propan-1-amine
CID 134260604

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[(1S,3R)-3-[3-(trifluoromethyl)phenoxy]cyclohexyl]propan-1-amine;N-methyl-2-[(1S,3R)-3-(3-methylphenoxy)cyclohexyl]-N-(pyridin-4-ylmethyl)propan-1-amine;2-[(1S,3R)-3-(3-methylphenoxy)cyclohexyl]-N-propan-2-yl-N-(pyridin-4-ylmethyl)propan-1-amine;2-[2-[(1S,3R)-3-(3-methylphenoxy)cyclohexyl]propyl-(pyridin-4-ylmethyl)amino]acetonitrile?
The IUPAC name of N-benzyl-2-[(1S,3R)-3-[3-(trifluoromethyl)phenoxy]cyclohexyl]propan-1-amine;N-methyl-2-[(1S,3R)-3-(3-methylphenoxy)cyclohexyl]-N-(pyridin-4-ylmethyl)propan-1-amine;2-[(1S,3R)-3-(3-methylphenoxy)cyclohexyl]-N-propan-2-yl-N-(pyridin-4-ylmethyl)propan-1-amine;2-[2-[(1S,3R)-3-(3-methylphenoxy)cyclohexyl]propyl-(pyridin-4-ylmethyl)amino]acetonitrile (CID 158438510) is N-benzyl-2-[(1S,3R)-3-[3-(trifluoromethyl)phenoxy]cyclohexyl]propan-1-amine;N-methyl-2-[(1S,3R)-3-(3-methylphenoxy)cyclohexyl]-N-(pyridin-4-ylmethyl)propan-1-amine;2-[(1S,3R)-3-(3-methylphenoxy)cyclohexyl]-N-propan-2-yl-N-(pyridin-4-ylmethyl)propan-1-amine;2-[2-[(1S,3R)-3-(3-methylphenoxy)cyclohexyl]propyl-(pyridin-4-ylmethyl)amino]acetonitrile.
What is the SMILES notation for N-benzyl-2-[(1S,3R)-3-[3-(trifluoromethyl)phenoxy]cyclohexyl]propan-1-amine;N-methyl-2-[(1S,3R)-3-(3-methylphenoxy)cyclohexyl]-N-(pyridin-4-ylmethyl)propan-1-amine;2-[(1S,3R)-3-(3-methylphenoxy)cyclohexyl]-N-propan-2-yl-N-(pyridin-4-ylmethyl)propan-1-amine;2-[2-[(1S,3R)-3-(3-methylphenoxy)cyclohexyl]propyl-(pyridin-4-ylmethyl)amino]acetonitrile?
The canonical SMILES for N-benzyl-2-[(1S,3R)-3-[3-(trifluoromethyl)phenoxy]cyclohexyl]propan-1-amine;N-methyl-2-[(1S,3R)-3-(3-methylphenoxy)cyclohexyl]-N-(pyridin-4-ylmethyl)propan-1-amine;2-[(1S,3R)-3-(3-methylphenoxy)cyclohexyl]-N-propan-2-yl-N-(pyridin-4-ylmethyl)propan-1-amine;2-[2-[(1S,3R)-3-(3-methylphenoxy)cyclohexyl]propyl-(pyridin-4-ylmethyl)amino]acetonitrile is CC(CNCc1ccccc1)[C@H]1CCC[C@@H](Oc2cccc(C(F)(F)F)c2)C1.Cc1cccc(O[C@@H]2CCC[C@H](C(C)CN(C)Cc3ccncc3)C2)c1.Cc1cccc(O[C@@H]2CCC[C@H](C(C)CN(CC#N)Cc3ccncc3)C2)c1.Cc1cccc(O[C@@H]2CCC[C@H](C(C)CN(Cc3ccncc3)C(C)C)C2)c1.
What is the InChIKey of N-benzyl-2-[(1S,3R)-3-[3-(trifluoromethyl)phenoxy]cyclohexyl]propan-1-amine;N-methyl-2-[(1S,3R)-3-(3-methylphenoxy)cyclohexyl]-N-(pyridin-4-ylmethyl)propan-1-amine;2-[(1S,3R)-3-(3-methylphenoxy)cyclohexyl]-N-propan-2-yl-N-(pyridin-4-ylmethyl)propan-1-amine;2-[2-[(1S,3R)-3-(3-methylphenoxy)cyclohexyl]propyl-(pyridin-4-ylmethyl)amino]acetonitrile?
The InChIKey is HCNHRYJNPAYQOT-FYMQSLJVSA-N. The full InChI is InChI=1S/C25H36N2O.C24H31N3O.C23H28F3NO.C23H32N2O/c1-19(2)27(18-22-11-13-26-14-12-22)17-21(4)23-8-6-10-25(16-23)28-24-9-5-7-20(3)15-24;1-19-5-3-7-23(15-19)28-24-8-4-6-22(16-24)20(2)17-27(14-11-25)18-21-9-12-26-13-10-21;1-17(15-27-16-18-7-3-2-4-8-18)19-9-5-11-21(13-19)28-22-12-6-10-20(14-22)23(24,25)26;1-18-6-4-8-22(14-18)26-23-9-5-7-21(15-23)19(2)16-25(3)17-20-10-12-24-13-11-20/h5,7,9,11-15,19,21,23,25H,6,8,10,16-18H2,1-4H3;3,5,7,9-10,12-13,15,20,22,24H,4,6,8,14,16-18H2,1-2H3;2-4,6-8,10,12,14,17,19,21,27H,5,9,11,13,15-16H2,1H3;4,6,8,10-14,19,21,23H,5,7,9,15-17H2,1-3H3/t21?,23-,25+;20?,22-,24+;17?,19-,21+;19?,21-,23+/m0000/s1.
What are the key properties of N-benzyl-2-[(1S,3R)-3-[3-(trifluoromethyl)phenoxy]cyclohexyl]propan-1-amine;N-methyl-2-[(1S,3R)-3-(3-methylphenoxy)cyclohexyl]-N-(pyridin-4-ylmethyl)propan-1-amine;2-[(1S,3R)-3-(3-methylphenoxy)cyclohexyl]-N-propan-2-yl-N-(pyridin-4-ylmethyl)propan-1-amine;2-[2-[(1S,3R)-3-(3-methylphenoxy)cyclohexyl]propyl-(pyridin-4-ylmethyl)amino]acetonitrile?
N-benzyl-2-[(1S,3R)-3-[3-(trifluoromethyl)phenoxy]cyclohexyl]propan-1-amine;N-methyl-2-[(1S,3R)-3-(3-methylphenoxy)cyclohexyl]-N-(pyridin-4-ylmethyl)propan-1-amine;2-[(1S,3R)-3-(3-methylphenoxy)cyclohexyl]-N-propan-2-yl-N-(pyridin-4-ylmethyl)propan-1-amine;2-[2-[(1S,3R)-3-(3-methylphenoxy)cyclohexyl]propyl-(pyridin-4-ylmethyl)amino]acetonitrile has a molecular weight of 1502.11 g/mol, XLogP of 22.03, 30 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[(1S,3R)-3-[3-(trifluoromethyl)phenoxy]cyclohexyl]propan-1-amine;N-methyl-2-[(1S,3R)-3-(3-methylphenoxy)cyclohexyl]-N-(pyridin-4-ylmethyl)propan-1-amine;2-[(1S,3R)-3-(3-methylphenoxy)cyclohexyl]-N-propan-2-yl-N-(pyridin-4-ylmethyl)propan-1-amine;2-[2-[(1S,3R)-3-(3-methylphenoxy)cyclohexyl]propyl-(pyridin-4-ylmethyl)amino]acetonitrile is sourced from PubChem (CID 158438510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).