1-[[3-[(1S)-1-amino-2,2,2-trifluoroethyl]-5-fluoro-6-[2-(trifluoromethyl)phenyl]indol-1-yl]methyl]cyclopropane-1-carbonitrile

C22H16F7N3 — CID 169304461

IUPAC1-[[3-[(1S)-1-amino-2,2,2-trifluoroethyl]-5-fluoro-6-[2-(trifluoromethyl)phenyl]indol-1-yl]methyl]cyclopropane-1-carbonitrile
SMILESN#CC1(Cn2cc([C@H](N)C(F)(F)F)c3cc(F)c(-c4ccccc4C(F)(F)F)cc32)CC1
InChIInChI=1S/C22H16F7N3/c23-17-7-14-15(19(31)22(27,28)29)9-32(11-20(10-30)5-6-20)18(14)8-13(17)12-3-1-2-4-16(12)21(24,25)26/h1-4,7-9,19H,5-6,11,31H2/t19-/m0/s1
InChIKeySNBKEOJSTYPZOU-IBGZPJMESA-N
MW455.38 g/mol
LogP6.33
Rot. Bonds4

About 1-[[3-[(1S)-1-amino-2,2,2-trifluoroethyl]-5-fluoro-6-[2-(trifluoromethyl)phenyl]indol-1-yl]methyl]cyclopropane-1-carbonitrile

1-[[3-[(1S)-1-amino-2,2,2-trifluoroethyl]-5-fluoro-6-[2-(trifluoromethyl)phenyl]indol-1-yl]methyl]cyclopropane-1-carbonitrile (PubChem CID 169304461) has the molecular formula C22H16F7N3 and a molecular weight of 455.38 g/mol. Its IUPAC name is 1-[[3-[(1S)-1-amino-2,2,2-trifluoroethyl]-5-fluoro-6-[2-(trifluoromethyl)phenyl]indol-1-yl]methyl]cyclopropane-1-carbonitrile.

Molecular Properties

Compound Name1-[[3-[(1S)-1-amino-2,2,2-trifluoroethyl]-5-fluoro-6-[2-(trifluoromethyl)phenyl]indol-1-yl]methyl]cyclopropane-1-carbonitrile
PubChem CID169304461
Molecular FormulaC22H16F7N3
Molecular Weight455.38 g/mol
Exact Mass455.12
IUPAC Name1-[[3-[(1S)-1-amino-2,2,2-trifluoroethyl]-5-fluoro-6-[2-(trifluoromethyl)phenyl]indol-1-yl]methyl]cyclopropane-1-carbonitrile
SMILESN#CC1(Cn2cc([C@H](N)C(F)(F)F)c3cc(F)c(-c4ccccc4C(F)(F)F)cc32)CC1
InChIInChI=1S/C22H16F7N3/c23-17-7-14-15(19(31)22(27,28)29)9-32(11-20(10-30)5-6-20)18(14)8-13(17)12-3-1-2-4-16(12)21(24,25)26/h1-4,7-9,19H,5-6,11,31H2/t19-/m0/s1
InChIKeySNBKEOJSTYPZOU-IBGZPJMESA-N
XLogP6.33
TPSA54.74 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.38
LogP ≤ 56.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1S)-2,2,2-trifluoro-1-[5-fluoro-1-(3-methoxy-2,2-dimethylpropyl)-6-[2-(trifluoromethyl)phenyl]indol-3-yl]ethanamine
CID 166912253
(1S)-1-[1-(2,2-dimethylpropyl)-5-fluoro-6-(5,6,7,8-tetrahydronaphthalen-1-yl)indol-3-yl]-2,2,2-trifluoroethanamine
CID 169304583
3-[3-(1-amino-2,2,2-trifluoroethyl)-1-(2,2-dimethylpropyl)-5-fluoroindol-6-yl]pyridine-4-carbonitrile
CID 169304469
N-[(1S)-1-[1-(cyclopentylmethyl)-5-fluoro-6-[2-(trifluoromethyl)phenyl]indol-3-yl]-2,2,2-trifluoroethyl]cyclobutanesulfonamide
CID 166911034
N-[1-[1-(2,2-dimethylpropyl)-5-fluoro-6-[2-(trifluoromethyl)phenyl]indol-3-yl]-2,2-difluoroethyl]cyclopropanesulfonamide
CID 169304895
(1S)-1-[6-bromo-5-fluoro-1-[(3-methyloxetan-3-yl)methyl]indol-3-yl]-2,2,2-trifluoroethanamine
CID 169304681
(1S)-1-[1-(2,2-dimethylpropyl)-6-[2-(trifluoromethyl)phenyl]indol-3-yl]-2,2-difluoroethanamine
CID 169304404
(1R)-1-[1-(2,2-dimethylpropyl)-7-fluoro-6-[2-(trifluoromethyl)phenyl]indol-3-yl]ethanamine
CID 170347667
N-[(1R)-1-[1-(2,2-dimethylpropyl)-5-fluoro-6-[2-(trifluoromethyl)phenyl]indol-3-yl]ethyl]oxolane-3-sulfonamide
CID 170345319
[5-fluoro-1-(3-methoxy-2,2-dimethylpropyl)-6-[2-(trifluoromethyl)phenyl]indol-3-yl]methanamine
CID 166912252
N-[(1R)-1-[1-[2-(chloromethyl)-3-hydroxy-2-methylpropyl]-5-fluoro-6-[2-(trifluoromethyl)phenyl]indol-3-yl]ethyl]cyclopropanesulfonamide
CID 170345271
1-[(1S)-1-[1-(2,2-dimethylpropyl)-6-[2-(trifluoromethyl)phenyl]indol-3-yl]-2,2,2-trifluoroethyl]cyclobutane-1-sulfonamide
CID 169304554

Frequently Asked Questions

What is the IUPAC name of 1-[[3-[(1S)-1-amino-2,2,2-trifluoroethyl]-5-fluoro-6-[2-(trifluoromethyl)phenyl]indol-1-yl]methyl]cyclopropane-1-carbonitrile?
The IUPAC name of 1-[[3-[(1S)-1-amino-2,2,2-trifluoroethyl]-5-fluoro-6-[2-(trifluoromethyl)phenyl]indol-1-yl]methyl]cyclopropane-1-carbonitrile (CID 169304461) is 1-[[3-[(1S)-1-amino-2,2,2-trifluoroethyl]-5-fluoro-6-[2-(trifluoromethyl)phenyl]indol-1-yl]methyl]cyclopropane-1-carbonitrile.
What is the SMILES notation for 1-[[3-[(1S)-1-amino-2,2,2-trifluoroethyl]-5-fluoro-6-[2-(trifluoromethyl)phenyl]indol-1-yl]methyl]cyclopropane-1-carbonitrile?
The canonical SMILES for 1-[[3-[(1S)-1-amino-2,2,2-trifluoroethyl]-5-fluoro-6-[2-(trifluoromethyl)phenyl]indol-1-yl]methyl]cyclopropane-1-carbonitrile is N#CC1(Cn2cc([C@H](N)C(F)(F)F)c3cc(F)c(-c4ccccc4C(F)(F)F)cc32)CC1.
What is the InChIKey of 1-[[3-[(1S)-1-amino-2,2,2-trifluoroethyl]-5-fluoro-6-[2-(trifluoromethyl)phenyl]indol-1-yl]methyl]cyclopropane-1-carbonitrile?
The InChIKey is SNBKEOJSTYPZOU-IBGZPJMESA-N. The full InChI is InChI=1S/C22H16F7N3/c23-17-7-14-15(19(31)22(27,28)29)9-32(11-20(10-30)5-6-20)18(14)8-13(17)12-3-1-2-4-16(12)21(24,25)26/h1-4,7-9,19H,5-6,11,31H2/t19-/m0/s1.
What are the key properties of 1-[[3-[(1S)-1-amino-2,2,2-trifluoroethyl]-5-fluoro-6-[2-(trifluoromethyl)phenyl]indol-1-yl]methyl]cyclopropane-1-carbonitrile?
1-[[3-[(1S)-1-amino-2,2,2-trifluoroethyl]-5-fluoro-6-[2-(trifluoromethyl)phenyl]indol-1-yl]methyl]cyclopropane-1-carbonitrile has a molecular weight of 455.38 g/mol, XLogP of 6.33, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-[(1S)-1-amino-2,2,2-trifluoroethyl]-5-fluoro-6-[2-(trifluoromethyl)phenyl]indol-1-yl]methyl]cyclopropane-1-carbonitrile is sourced from PubChem (CID 169304461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).