(4S)-5-[3,5-bis(4-fluorophenyl)phenoxy]pentane-1,4-diamine;(4S)-5-[3,5-bis(4-methoxyphenyl)phenoxy]pentane-1,4-diamine;(4S)-5-[3,5-bis[4-(trifluoromethyl)phenyl]phenoxy]pentane-1,4-diamine;(2S)-1-N-[(3,5-diphenylphenyl)methyl]pentane-1,2,5-triamine

C97H107F8N9O5 — CID 161097381

IUPAC(4S)-5-[3,5-bis(4-fluorophenyl)phenoxy]pentane-1,4-diamine;(4S)-5-[3,5-bis(4-methoxyphenyl)phenoxy]pentane-1,4-diamine;(4S)-5-[3,5-bis[4-(trifluoromethyl)phenyl]phenoxy]pentane-1,4-diamine;(2S)-1-N-[(3,5-diphenylphenyl)methyl]pentane-1,2,5-triamine
SMILESCOc1ccc(-c2cc(OC[C@@H](N)CCCN)cc(-c3ccc(OC)cc3)c2)cc1.NCCC[C@H](N)CNCc1cc(-c2ccccc2)cc(-c2ccccc2)c1.NCCC[C@H](N)COc1cc(-c2ccc(C(F)(F)F)cc2)cc(-c2ccc(C(F)(F)F)cc2)c1.NCCC[C@H](N)COc1cc(-c2ccc(F)cc2)cc(-c2ccc(F)cc2)c1
InChIInChI=1S/C25H24F6N2O.C25H30N2O3.C24H29N3.C23H24F2N2O/c26-24(27,28)20-7-3-16(4-8-20)18-12-19(17-5-9-21(10-6-17)25(29,30)31)14-23(13-18)34-15-22(33)2-1-11-32;1-28-23-9-5-18(6-10-23)20-14-21(19-7-11-24(29-2)12-8-19)16-25(15-20)30-17-22(27)4-3-13-26;25-13-7-12-24(26)18-27-17-19-14-22(20-8-3-1-4-9-20)16-23(15-19)21-10-5-2-6-11-21;24-20-7-3-16(4-8-20)18-12-19(17-5-9-21(25)10-6-17)14-23(13-18)28-15-22(27)2-1-11-26/h3-10,12-14,22H,1-2,11,15,32-33H2;5-12,14-16,22H,3-4,13,17,26-27H2,1-2H3;1-6,8-11,14-16,24,27H,7,12-13,17-18,25-26H2;3-10,12-14,22H,1-2,11,15,26-27H2/t2*22-;24-;22-/m0000/s1
InChIKeyUHYVBVMETHPGKN-KINSEALASA-N
MW1630.96 g/mol
LogP19.91
Rot. Bonds35

About (4S)-5-[3,5-bis(4-fluorophenyl)phenoxy]pentane-1,4-diamine;(4S)-5-[3,5-bis(4-methoxyphenyl)phenoxy]pentane-1,4-diamine;(4S)-5-[3,5-bis[4-(trifluoromethyl)phenyl]phenoxy]pentane-1,4-diamine;(2S)-1-N-[(3,5-diphenylphenyl)methyl]pentane-1,2,5-triamine

(4S)-5-[3,5-bis(4-fluorophenyl)phenoxy]pentane-1,4-diamine;(4S)-5-[3,5-bis(4-methoxyphenyl)phenoxy]pentane-1,4-diamine;(4S)-5-[3,5-bis[4-(trifluoromethyl)phenyl]phenoxy]pentane-1,4-diamine;(2S)-1-N-[(3,5-diphenylphenyl)methyl]pentane-1,2,5-triamine (PubChem CID 161097381) has the molecular formula C97H107F8N9O5 and a molecular weight of 1630.96 g/mol. Its IUPAC name is (4S)-5-[3,5-bis(4-fluorophenyl)phenoxy]pentane-1,4-diamine;(4S)-5-[3,5-bis(4-methoxyphenyl)phenoxy]pentane-1,4-diamine;(4S)-5-[3,5-bis[4-(trifluoromethyl)phenyl]phenoxy]pentane-1,4-diamine;(2S)-1-N-[(3,5-diphenylphenyl)methyl]pentane-1,2,5-triamine.

Molecular Properties

Compound Name(4S)-5-[3,5-bis(4-fluorophenyl)phenoxy]pentane-1,4-diamine;(4S)-5-[3,5-bis(4-methoxyphenyl)phenoxy]pentane-1,4-diamine;(4S)-5-[3,5-bis[4-(trifluoromethyl)phenyl]phenoxy]pentane-1,4-diamine;(2S)-1-N-[(3,5-diphenylphenyl)methyl]pentane-1,2,5-triamine
PubChem CID161097381
Molecular FormulaC97H107F8N9O5
Molecular Weight1630.96 g/mol
Exact Mass1629.83
IUPAC Name(4S)-5-[3,5-bis(4-fluorophenyl)phenoxy]pentane-1,4-diamine;(4S)-5-[3,5-bis(4-methoxyphenyl)phenoxy]pentane-1,4-diamine;(4S)-5-[3,5-bis[4-(trifluoromethyl)phenyl]phenoxy]pentane-1,4-diamine;(2S)-1-N-[(3,5-diphenylphenyl)methyl]pentane-1,2,5-triamine
SMILESCOc1ccc(-c2cc(OC[C@@H](N)CCCN)cc(-c3ccc(OC)cc3)c2)cc1.NCCC[C@H](N)CNCc1cc(-c2ccccc2)cc(-c2ccccc2)c1.NCCC[C@H](N)COc1cc(-c2ccc(C(F)(F)F)cc2)cc(-c2ccc(C(F)(F)F)cc2)c1.NCCC[C@H](N)COc1cc(-c2ccc(F)cc2)cc(-c2ccc(F)cc2)c1
InChIInChI=1S/C25H24F6N2O.C25H30N2O3.C24H29N3.C23H24F2N2O/c26-24(27,28)20-7-3-16(4-8-20)18-12-19(17-5-9-21(10-6-17)25(29,30)31)14-23(13-18)34-15-22(33)2-1-11-32;1-28-23-9-5-18(6-10-23)20-14-21(19-7-11-24(29-2)12-8-19)16-25(15-20)30-17-22(27)4-3-13-26;25-13-7-12-24(26)18-27-17-19-14-22(20-8-3-1-4-9-20)16-23(15-19)21-10-5-2-6-11-21;24-20-7-3-16(4-8-20)18-12-19(17-5-9-21(25)10-6-17)14-23(13-18)28-15-22(27)2-1-11-26/h3-10,12-14,22H,1-2,11,15,32-33H2;5-12,14-16,22H,3-4,13,17,26-27H2,1-2H3;1-6,8-11,14-16,24,27H,7,12-13,17-18,25-26H2;3-10,12-14,22H,1-2,11,15,26-27H2/t2*22-;24-;22-/m0000/s1
InChIKeyUHYVBVMETHPGKN-KINSEALASA-N
XLogP19.91
TPSA266.34 Ų
H-Bond Donors9
H-Bond Acceptors14
Rotatable Bonds35
Heavy Atoms119
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001630.96
LogP ≤ 519.91
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1014

Analyze (4S)-5-[3,5-bis(4-fluorophenyl)phenoxy]pentane-1,4-diamine;(4S)-5-[3,5-bis(4-methoxyphenyl)phenoxy]pentane-1,4-diamine;(4S)-5-[3,5-bis[4-(trifluoromethyl)phenyl]phenoxy]pentane-1,4-diamine;(2S)-1-N-[(3,5-diphenylphenyl)methyl]pentane-1,2,5-triamine with MolForge

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Related Compounds

5-[3,5-bis(4-fluorophenyl)phenoxy]pentane-1,4-diamine
CID 145359037
N'-[[3,5-bis(4-fluorophenyl)phenyl]methyl]ethane-1,2-diamine
CID 145359054
1-N-[(4-fluorophenyl)methyl]hexane-1,2-diamine
CID 83960594
1-[4-(4-methoxyphenyl)phenyl]-3,5-diphenylbenzene
CID 176774050
(2S)-1-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]hexane-1,2,5-triamine;hydrochloride
CID 137499210
1-methoxy-3-[4-(trifluoromethyl)phenyl]benzene
CID 14468002
1,3-bis(4-fluorophenyl)-5-methoxybenzene
CID 137385203
9-(4-methoxyphenyl)-10-[4-(trifluoromethyl)phenyl]anthracene
CID 122370617
3-N-[(4-phenylphenyl)methyl]propane-1,2,3-triamine
CID 115119687
1-ethoxy-4-methylbenzene;1-fluoro-4-methylbenzene;methane;2-methoxy-1,4-dimethylbenzene;1-methoxy-4-methylbenzene;2-methylnaphthalene;1-methyl-4-phenylbenzene;1-methyl-4-(trifluoromethyl)benzene;toluene;1,4-xylene
CID 162225439
2-[5-fluoro-2-(4-fluorophenyl)phenyl]acetic acid;2-[5-fluoro-2-(4-methoxyphenyl)phenyl]acetic acid;2-[5-fluoro-2-(4-methylphenyl)phenyl]acetic acid;2-[2-[4-(trifluoromethyl)phenyl]phenyl]acetic acid
CID 158442146
3-[3-(3-aminopropoxy)-5-[3-[5-[3-(3-aminopropoxy)-5-butoxyphenyl]-2-fluorophenyl]-4-fluorophenyl]phenoxy]propan-1-amine;3-[3-(3-aminopropoxy)-5-[3-[3-[3-(3-aminopropoxy)-5-butoxyphenyl]phenyl]phenyl]phenoxy]propan-1-amine;3-[3-(3-aminopropoxy)-5-[3-[3-[3-(3-aminopropoxy)-5-butoxyphenyl]-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)phenyl]phenoxy]propan-1-amine
CID 159701491

Frequently Asked Questions

What is the IUPAC name of (4S)-5-[3,5-bis(4-fluorophenyl)phenoxy]pentane-1,4-diamine;(4S)-5-[3,5-bis(4-methoxyphenyl)phenoxy]pentane-1,4-diamine;(4S)-5-[3,5-bis[4-(trifluoromethyl)phenyl]phenoxy]pentane-1,4-diamine;(2S)-1-N-[(3,5-diphenylphenyl)methyl]pentane-1,2,5-triamine?
The IUPAC name of (4S)-5-[3,5-bis(4-fluorophenyl)phenoxy]pentane-1,4-diamine;(4S)-5-[3,5-bis(4-methoxyphenyl)phenoxy]pentane-1,4-diamine;(4S)-5-[3,5-bis[4-(trifluoromethyl)phenyl]phenoxy]pentane-1,4-diamine;(2S)-1-N-[(3,5-diphenylphenyl)methyl]pentane-1,2,5-triamine (CID 161097381) is (4S)-5-[3,5-bis(4-fluorophenyl)phenoxy]pentane-1,4-diamine;(4S)-5-[3,5-bis(4-methoxyphenyl)phenoxy]pentane-1,4-diamine;(4S)-5-[3,5-bis[4-(trifluoromethyl)phenyl]phenoxy]pentane-1,4-diamine;(2S)-1-N-[(3,5-diphenylphenyl)methyl]pentane-1,2,5-triamine.
What is the SMILES notation for (4S)-5-[3,5-bis(4-fluorophenyl)phenoxy]pentane-1,4-diamine;(4S)-5-[3,5-bis(4-methoxyphenyl)phenoxy]pentane-1,4-diamine;(4S)-5-[3,5-bis[4-(trifluoromethyl)phenyl]phenoxy]pentane-1,4-diamine;(2S)-1-N-[(3,5-diphenylphenyl)methyl]pentane-1,2,5-triamine?
The canonical SMILES for (4S)-5-[3,5-bis(4-fluorophenyl)phenoxy]pentane-1,4-diamine;(4S)-5-[3,5-bis(4-methoxyphenyl)phenoxy]pentane-1,4-diamine;(4S)-5-[3,5-bis[4-(trifluoromethyl)phenyl]phenoxy]pentane-1,4-diamine;(2S)-1-N-[(3,5-diphenylphenyl)methyl]pentane-1,2,5-triamine is COc1ccc(-c2cc(OC[C@@H](N)CCCN)cc(-c3ccc(OC)cc3)c2)cc1.NCCC[C@H](N)CNCc1cc(-c2ccccc2)cc(-c2ccccc2)c1.NCCC[C@H](N)COc1cc(-c2ccc(C(F)(F)F)cc2)cc(-c2ccc(C(F)(F)F)cc2)c1.NCCC[C@H](N)COc1cc(-c2ccc(F)cc2)cc(-c2ccc(F)cc2)c1.
What is the InChIKey of (4S)-5-[3,5-bis(4-fluorophenyl)phenoxy]pentane-1,4-diamine;(4S)-5-[3,5-bis(4-methoxyphenyl)phenoxy]pentane-1,4-diamine;(4S)-5-[3,5-bis[4-(trifluoromethyl)phenyl]phenoxy]pentane-1,4-diamine;(2S)-1-N-[(3,5-diphenylphenyl)methyl]pentane-1,2,5-triamine?
The InChIKey is UHYVBVMETHPGKN-KINSEALASA-N. The full InChI is InChI=1S/C25H24F6N2O.C25H30N2O3.C24H29N3.C23H24F2N2O/c26-24(27,28)20-7-3-16(4-8-20)18-12-19(17-5-9-21(10-6-17)25(29,30)31)14-23(13-18)34-15-22(33)2-1-11-32;1-28-23-9-5-18(6-10-23)20-14-21(19-7-11-24(29-2)12-8-19)16-25(15-20)30-17-22(27)4-3-13-26;25-13-7-12-24(26)18-27-17-19-14-22(20-8-3-1-4-9-20)16-23(15-19)21-10-5-2-6-11-21;24-20-7-3-16(4-8-20)18-12-19(17-5-9-21(25)10-6-17)14-23(13-18)28-15-22(27)2-1-11-26/h3-10,12-14,22H,1-2,11,15,32-33H2;5-12,14-16,22H,3-4,13,17,26-27H2,1-2H3;1-6,8-11,14-16,24,27H,7,12-13,17-18,25-26H2;3-10,12-14,22H,1-2,11,15,26-27H2/t2*22-;24-;22-/m0000/s1.
What are the key properties of (4S)-5-[3,5-bis(4-fluorophenyl)phenoxy]pentane-1,4-diamine;(4S)-5-[3,5-bis(4-methoxyphenyl)phenoxy]pentane-1,4-diamine;(4S)-5-[3,5-bis[4-(trifluoromethyl)phenyl]phenoxy]pentane-1,4-diamine;(2S)-1-N-[(3,5-diphenylphenyl)methyl]pentane-1,2,5-triamine?
(4S)-5-[3,5-bis(4-fluorophenyl)phenoxy]pentane-1,4-diamine;(4S)-5-[3,5-bis(4-methoxyphenyl)phenoxy]pentane-1,4-diamine;(4S)-5-[3,5-bis[4-(trifluoromethyl)phenyl]phenoxy]pentane-1,4-diamine;(2S)-1-N-[(3,5-diphenylphenyl)methyl]pentane-1,2,5-triamine has a molecular weight of 1630.96 g/mol, XLogP of 19.91, 35 rotatable bonds, 9 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5-[3,5-bis(4-fluorophenyl)phenoxy]pentane-1,4-diamine;(4S)-5-[3,5-bis(4-methoxyphenyl)phenoxy]pentane-1,4-diamine;(4S)-5-[3,5-bis[4-(trifluoromethyl)phenyl]phenoxy]pentane-1,4-diamine;(2S)-1-N-[(3,5-diphenylphenyl)methyl]pentane-1,2,5-triamine is sourced from PubChem (CID 161097381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).