2-N-(5-phenyl-1,3-oxazol-2-yl)-1-N-[1-[4-(trifluoromethoxy)phenyl]piperidin-3-yl]cyclohexane-1,2-diamine

C27H31F3N4O2 — CID 78041519

IUPAC2-N-(5-phenyl-1,3-oxazol-2-yl)-1-N-[1-[4-(trifluoromethoxy)phenyl]piperidin-3-yl]cyclohexane-1,2-diamine
SMILESFC(F)(F)Oc1ccc(N2CCCC(NC3CCCCC3Nc3ncc(-c4ccccc4)o3)C2)cc1
InChIInChI=1S/C27H31F3N4O2/c28-27(29,30)36-22-14-12-21(13-15-22)34-16-6-9-20(18-34)32-23-10-4-5-11-24(23)33-26-31-17-25(35-26)19-7-2-1-3-8-19/h1-3,7-8,12-15,17,20,23-24,32H,4-6,9-11,16,18H2,(H,31,33)
InChIKeyFQZOPVPGZZUDEW-UHFFFAOYSA-N
MW500.57 g/mol
LogP6.22
Rot. Bonds7

About 2-N-(5-phenyl-1,3-oxazol-2-yl)-1-N-[1-[4-(trifluoromethoxy)phenyl]piperidin-3-yl]cyclohexane-1,2-diamine

2-N-(5-phenyl-1,3-oxazol-2-yl)-1-N-[1-[4-(trifluoromethoxy)phenyl]piperidin-3-yl]cyclohexane-1,2-diamine (PubChem CID 78041519) has the molecular formula C27H31F3N4O2 and a molecular weight of 500.57 g/mol. Its IUPAC name is 2-N-(5-phenyl-1,3-oxazol-2-yl)-1-N-[1-[4-(trifluoromethoxy)phenyl]piperidin-3-yl]cyclohexane-1,2-diamine.

Molecular Properties

Compound Name2-N-(5-phenyl-1,3-oxazol-2-yl)-1-N-[1-[4-(trifluoromethoxy)phenyl]piperidin-3-yl]cyclohexane-1,2-diamine
PubChem CID78041519
Molecular FormulaC27H31F3N4O2
Molecular Weight500.57 g/mol
Exact Mass500.24
IUPAC Name2-N-(5-phenyl-1,3-oxazol-2-yl)-1-N-[1-[4-(trifluoromethoxy)phenyl]piperidin-3-yl]cyclohexane-1,2-diamine
SMILESFC(F)(F)Oc1ccc(N2CCCC(NC3CCCCC3Nc3ncc(-c4ccccc4)o3)C2)cc1
InChIInChI=1S/C27H31F3N4O2/c28-27(29,30)36-22-14-12-21(13-15-22)34-16-6-9-20(18-34)32-23-10-4-5-11-24(23)33-26-31-17-25(35-26)19-7-2-1-3-8-19/h1-3,7-8,12-15,17,20,23-24,32H,4-6,9-11,16,18H2,(H,31,33)
InChIKeyFQZOPVPGZZUDEW-UHFFFAOYSA-N
XLogP6.22
TPSA62.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.57
LogP ≤ 56.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

2-N-[5-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]-1-N-[(3S)-1-[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]piperidin-3-yl]cyclohexane-1,2-diamine
CID 140611894
trans-(1R,2R)-2-N-[5-[2-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]-1-N-[(3S)-1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]cyclohexane-1,2-diamine
CID 89393996
1-N-[1-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]piperidin-3-yl]-2-N-(5-phenyl-1,3-oxazol-2-yl)cyclohexane-1,2-diamine
CID 123347790
2-fluoro-4-[3-[[2-[(5-phenyl-1,3-oxazol-2-yl)amino]cyclohexyl]amino]piperidin-1-yl]benzonitrile
CID 123986104
2-N-[5-[3-fluoro-4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]-1-N-[(3S)-1-(4-nitrophenyl)piperidin-3-yl]cyclohexane-1,2-diamine
CID 140611920
trans-(1R,2R)-2-N-[5-[3-(2H-tetrazol-5-yl)phenyl]-1,3-oxazol-2-yl]-1-N-[(3S)-1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]cyclohexane-1,2-diamine
CID 71233149
N-propan-2-yl-3-[2-[[(1R,2R)-2-[[(3S)-1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]amino]cyclohexyl]amino]-1,3-oxazol-5-yl]benzamide
CID 71233144
5-[4-(trifluoromethoxy)phenyl]-N-[(1R,2S)-2-[[(3R)-1-[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]piperidin-3-yl]methyl]cyclohexyl]-1,3-oxazol-2-amine
CID 160921632
N-[(1R,2S)-2-[[(3R)-1-(4-nitrophenyl)piperidin-3-yl]methyl]cyclohexyl]-5-[3-(trifluoromethoxy)phenyl]-1,3-oxazol-2-amine
CID 147753584
3-[2-[[2-[[1-(3,4-difluorophenyl)piperidin-3-yl]amino]cyclohexyl]amino]-1,3-oxazol-5-yl]benzamide
CID 78043291
methyl N-[3-[2-[[(1R,2R)-2-[[(3S)-1-[6-(trifluoromethyl)-3-pyridinyl]piperidin-3-yl]amino]cyclohexyl]amino]-1,3-oxazol-5-yl]phenyl]carbamate
CID 71233391
N-cyclopropyl-3-[2-[[2-[[1-[2-(trifluoromethyl)pyrimidin-5-yl]piperidin-3-yl]amino]cyclohexyl]amino]-1,3-oxazol-5-yl]benzamide
CID 123933591

Frequently Asked Questions

What is the IUPAC name of 2-N-(5-phenyl-1,3-oxazol-2-yl)-1-N-[1-[4-(trifluoromethoxy)phenyl]piperidin-3-yl]cyclohexane-1,2-diamine?
The IUPAC name of 2-N-(5-phenyl-1,3-oxazol-2-yl)-1-N-[1-[4-(trifluoromethoxy)phenyl]piperidin-3-yl]cyclohexane-1,2-diamine (CID 78041519) is 2-N-(5-phenyl-1,3-oxazol-2-yl)-1-N-[1-[4-(trifluoromethoxy)phenyl]piperidin-3-yl]cyclohexane-1,2-diamine.
What is the SMILES notation for 2-N-(5-phenyl-1,3-oxazol-2-yl)-1-N-[1-[4-(trifluoromethoxy)phenyl]piperidin-3-yl]cyclohexane-1,2-diamine?
The canonical SMILES for 2-N-(5-phenyl-1,3-oxazol-2-yl)-1-N-[1-[4-(trifluoromethoxy)phenyl]piperidin-3-yl]cyclohexane-1,2-diamine is FC(F)(F)Oc1ccc(N2CCCC(NC3CCCCC3Nc3ncc(-c4ccccc4)o3)C2)cc1.
What is the InChIKey of 2-N-(5-phenyl-1,3-oxazol-2-yl)-1-N-[1-[4-(trifluoromethoxy)phenyl]piperidin-3-yl]cyclohexane-1,2-diamine?
The InChIKey is FQZOPVPGZZUDEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F3N4O2/c28-27(29,30)36-22-14-12-21(13-15-22)34-16-6-9-20(18-34)32-23-10-4-5-11-24(23)33-26-31-17-25(35-26)19-7-2-1-3-8-19/h1-3,7-8,12-15,17,20,23-24,32H,4-6,9-11,16,18H2,(H,31,33).
What are the key properties of 2-N-(5-phenyl-1,3-oxazol-2-yl)-1-N-[1-[4-(trifluoromethoxy)phenyl]piperidin-3-yl]cyclohexane-1,2-diamine?
2-N-(5-phenyl-1,3-oxazol-2-yl)-1-N-[1-[4-(trifluoromethoxy)phenyl]piperidin-3-yl]cyclohexane-1,2-diamine has a molecular weight of 500.57 g/mol, XLogP of 6.22, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(5-phenyl-1,3-oxazol-2-yl)-1-N-[1-[4-(trifluoromethoxy)phenyl]piperidin-3-yl]cyclohexane-1,2-diamine is sourced from PubChem (CID 78041519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).