1-[(3S)-2-oxo-4-(2H-tetrazol-5-yl)-3-[[(1S)-2,2,2-trifluoro-1-(4-methylphenyl)ethyl]amino]butyl]cyclopropane-1-carbonitrile

C18H19F3N6O — CID 162237255

IUPAC1-[(3S)-2-oxo-4-(2H-tetrazol-5-yl)-3-[[(1S)-2,2,2-trifluoro-1-(4-methylphenyl)ethyl]amino]butyl]cyclopropane-1-carbonitrile
SMILESCc1ccc([C@H](N[C@@H](Cc2nn[nH]n2)C(=O)CC2(C#N)CC2)C(F)(F)F)cc1
InChIInChI=1S/C18H19F3N6O/c1-11-2-4-12(5-3-11)16(18(19,20)21)23-13(8-15-24-26-27-25-15)14(28)9-17(10-22)6-7-17/h2-5,13,16,23H,6-9H2,1H3,(H,24,25,26,27)/t13-,16-/m0/s1
InChIKeyHGBKQZGCNMTSOI-BBRMVZONSA-N
MW392.39 g/mol
LogP2.58
Rot. Bonds8

About 1-[(3S)-2-oxo-4-(2H-tetrazol-5-yl)-3-[[(1S)-2,2,2-trifluoro-1-(4-methylphenyl)ethyl]amino]butyl]cyclopropane-1-carbonitrile

1-[(3S)-2-oxo-4-(2H-tetrazol-5-yl)-3-[[(1S)-2,2,2-trifluoro-1-(4-methylphenyl)ethyl]amino]butyl]cyclopropane-1-carbonitrile (PubChem CID 162237255) has the molecular formula C18H19F3N6O and a molecular weight of 392.39 g/mol. Its IUPAC name is 1-[(3S)-2-oxo-4-(2H-tetrazol-5-yl)-3-[[(1S)-2,2,2-trifluoro-1-(4-methylphenyl)ethyl]amino]butyl]cyclopropane-1-carbonitrile.

Molecular Properties

Compound Name1-[(3S)-2-oxo-4-(2H-tetrazol-5-yl)-3-[[(1S)-2,2,2-trifluoro-1-(4-methylphenyl)ethyl]amino]butyl]cyclopropane-1-carbonitrile
PubChem CID162237255
Molecular FormulaC18H19F3N6O
Molecular Weight392.39 g/mol
Exact Mass392.16
IUPAC Name1-[(3S)-2-oxo-4-(2H-tetrazol-5-yl)-3-[[(1S)-2,2,2-trifluoro-1-(4-methylphenyl)ethyl]amino]butyl]cyclopropane-1-carbonitrile
SMILESCc1ccc([C@H](N[C@@H](Cc2nn[nH]n2)C(=O)CC2(C#N)CC2)C(F)(F)F)cc1
InChIInChI=1S/C18H19F3N6O/c1-11-2-4-12(5-3-11)16(18(19,20)21)23-13(8-15-24-26-27-25-15)14(28)9-17(10-22)6-7-17/h2-5,13,16,23H,6-9H2,1H3,(H,24,25,26,27)/t13-,16-/m0/s1
InChIKeyHGBKQZGCNMTSOI-BBRMVZONSA-N
XLogP2.58
TPSA107.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.39
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(3S)-2-oxo-3-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylphenyl)phenyl]ethyl]amino]hexyl]cyclopropane-1-carbonitrile
CID 58437148
1-[(3S)-3-[[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]amino]-2-oxohexyl]cyclopropane-1-carbonitrile
CID 58437150
1-[(3S)-3-[[(1S)-1-[4-(4-ethylpiperazin-1-yl)phenyl]-2,2,2-trifluoroethyl]amino]-2-oxo-4-(1H-1,2,4-triazol-5-yl)butyl]cyclopropane-1-carbonitrile
CID 158974375
1-[(3S)-4-(3,5-dichloro-4-hydroxyphenyl)-3-[[(1S)-1-[4-(4-ethylpiperazin-1-yl)phenyl]-2,2,2-trifluoroethyl]amino]-2-oxobutyl]cyclopropane-1-carbonitrile
CID 158974377
(2S)-N-(1-cyanocyclopropyl)-3-phenyl-2-[[(1S)-2,2,2-trifluoro-1-(4-methylphenyl)ethyl]amino]propanamide
CID 162650012
(2S)-N-(1-cyanocyclopropyl)-2-[[(1S)-2,2-difluoro-1-(4-fluorophenyl)ethyl]amino]-3-(2H-tetrazol-5-yl)propanamide
CID 78321498
(2S,5R)-5-(cyclobutylmethyl)-9-methyl-1-(2H-tetrazol-5-yl)-2-[[(1S)-2,2,2-trifluoro-1-(3-fluorophenyl)ethyl]amino]decane-3,6,7-trione
CID 162205896
(3R,6S)-3-(cyclopropylmethyl)-2,5-dioxo-7-(2H-tetrazol-5-yl)-6-[[(1S)-2,2,2-trifluoro-1-(2-fluorophenyl)ethyl]amino]heptanamide
CID 162205894
(2S)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylphenyl)phenyl]ethyl]amino]pentanoic acid
CID 118940444
(2R)-N-(1-cyanocyclopropyl)-3-[(5-fluoro-2-pyridinyl)methylsulfonyl]-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide
CID 11858045
(2R)-N-(1-cyanocyclopropyl)-3-methylsulfonyl-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide
CID 23626706
(2S)-N-(1-cyanocyclopropyl)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-[4-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]phenyl]phenyl]ethyl]amino]pentanamide
CID 11577510

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-2-oxo-4-(2H-tetrazol-5-yl)-3-[[(1S)-2,2,2-trifluoro-1-(4-methylphenyl)ethyl]amino]butyl]cyclopropane-1-carbonitrile?
The IUPAC name of 1-[(3S)-2-oxo-4-(2H-tetrazol-5-yl)-3-[[(1S)-2,2,2-trifluoro-1-(4-methylphenyl)ethyl]amino]butyl]cyclopropane-1-carbonitrile (CID 162237255) is 1-[(3S)-2-oxo-4-(2H-tetrazol-5-yl)-3-[[(1S)-2,2,2-trifluoro-1-(4-methylphenyl)ethyl]amino]butyl]cyclopropane-1-carbonitrile.
What is the SMILES notation for 1-[(3S)-2-oxo-4-(2H-tetrazol-5-yl)-3-[[(1S)-2,2,2-trifluoro-1-(4-methylphenyl)ethyl]amino]butyl]cyclopropane-1-carbonitrile?
The canonical SMILES for 1-[(3S)-2-oxo-4-(2H-tetrazol-5-yl)-3-[[(1S)-2,2,2-trifluoro-1-(4-methylphenyl)ethyl]amino]butyl]cyclopropane-1-carbonitrile is Cc1ccc([C@H](N[C@@H](Cc2nn[nH]n2)C(=O)CC2(C#N)CC2)C(F)(F)F)cc1.
What is the InChIKey of 1-[(3S)-2-oxo-4-(2H-tetrazol-5-yl)-3-[[(1S)-2,2,2-trifluoro-1-(4-methylphenyl)ethyl]amino]butyl]cyclopropane-1-carbonitrile?
The InChIKey is HGBKQZGCNMTSOI-BBRMVZONSA-N. The full InChI is InChI=1S/C18H19F3N6O/c1-11-2-4-12(5-3-11)16(18(19,20)21)23-13(8-15-24-26-27-25-15)14(28)9-17(10-22)6-7-17/h2-5,13,16,23H,6-9H2,1H3,(H,24,25,26,27)/t13-,16-/m0/s1.
What are the key properties of 1-[(3S)-2-oxo-4-(2H-tetrazol-5-yl)-3-[[(1S)-2,2,2-trifluoro-1-(4-methylphenyl)ethyl]amino]butyl]cyclopropane-1-carbonitrile?
1-[(3S)-2-oxo-4-(2H-tetrazol-5-yl)-3-[[(1S)-2,2,2-trifluoro-1-(4-methylphenyl)ethyl]amino]butyl]cyclopropane-1-carbonitrile has a molecular weight of 392.39 g/mol, XLogP of 2.58, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-2-oxo-4-(2H-tetrazol-5-yl)-3-[[(1S)-2,2,2-trifluoro-1-(4-methylphenyl)ethyl]amino]butyl]cyclopropane-1-carbonitrile is sourced from PubChem (CID 162237255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).