1-[(3S)-3-[[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]amino]-2-oxohexyl]cyclopropane-1-carbonitrile

C18H20BrF3N2O — CID 58437150

IUPAC1-[(3S)-3-[[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]amino]-2-oxohexyl]cyclopropane-1-carbonitrile
SMILESCCC[C@H](N[C@@H](c1ccc(Br)cc1)C(F)(F)F)C(=O)CC1(C#N)CC1
InChIInChI=1S/C18H20BrF3N2O/c1-2-3-14(15(25)10-17(11-23)8-9-17)24-16(18(20,21)22)12-4-6-13(19)7-5-12/h4-7,14,16,24H,2-3,8-10H2,1H3/t14-,16-/m0/s1
InChIKeyVKJAZEQPCKLDIJ-HOCLYGCPSA-N
MW417.27 g/mol
LogP5.07
Rot. Bonds8

About 1-[(3S)-3-[[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]amino]-2-oxohexyl]cyclopropane-1-carbonitrile

1-[(3S)-3-[[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]amino]-2-oxohexyl]cyclopropane-1-carbonitrile (PubChem CID 58437150) has the molecular formula C18H20BrF3N2O and a molecular weight of 417.27 g/mol. Its IUPAC name is 1-[(3S)-3-[[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]amino]-2-oxohexyl]cyclopropane-1-carbonitrile.

Molecular Properties

Compound Name1-[(3S)-3-[[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]amino]-2-oxohexyl]cyclopropane-1-carbonitrile
PubChem CID58437150
Molecular FormulaC18H20BrF3N2O
Molecular Weight417.27 g/mol
Exact Mass416.07
IUPAC Name1-[(3S)-3-[[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]amino]-2-oxohexyl]cyclopropane-1-carbonitrile
SMILESCCC[C@H](N[C@@H](c1ccc(Br)cc1)C(F)(F)F)C(=O)CC1(C#N)CC1
InChIInChI=1S/C18H20BrF3N2O/c1-2-3-14(15(25)10-17(11-23)8-9-17)24-16(18(20,21)22)12-4-6-13(19)7-5-12/h4-7,14,16,24H,2-3,8-10H2,1H3/t14-,16-/m0/s1
InChIKeyVKJAZEQPCKLDIJ-HOCLYGCPSA-N
XLogP5.07
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.27
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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)-2-oxo-4-(2H-tetrazol-5-yl)-3-[[(1S)-2,2,2-trifluoro-1-(4-methylphenyl)ethyl]amino]butyl]cyclopropane-1-carbonitrile
CID 162237255
(2S,4S)-2-[[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]amino]-N-(1-cyanocyclopropyl)-5,5,5-trifluoro-4-methylpentanamide
CID 87345222
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
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
(2S)-2-[[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]amino]-4-fluoro-4-methylpentanoic acid
CID 57446948
2-[[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]amino]-4,4-dichlorobutanoic acid
CID 152601846
(2S)-N-(cyanomethyl)-2-[[(1R)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide
CID 87345303
N-(1-cyanocyclopropyl)-3-pentylsulfonyl-2-[[(1R)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide
CID 66972279
1-(4-bromophenyl)-N-ethyl-2,2,2-trifluoroethanamine
CID 43488624
(2S)-N-(1-cyanocyclopropyl)-2-[[2,2,2-trifluoro-1-(7-fluorodibenzofuran-2-yl)ethyl]amino]pentanamide
CID 166677399
2-[[1-(4-bromophenyl)-2,2,2-trifluoroethyl]amino]-N,N',4-trimethylpentanehydrazide
CID 170695231

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-[[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]amino]-2-oxohexyl]cyclopropane-1-carbonitrile?
The IUPAC name of 1-[(3S)-3-[[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]amino]-2-oxohexyl]cyclopropane-1-carbonitrile (CID 58437150) is 1-[(3S)-3-[[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]amino]-2-oxohexyl]cyclopropane-1-carbonitrile.
What is the SMILES notation for 1-[(3S)-3-[[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]amino]-2-oxohexyl]cyclopropane-1-carbonitrile?
The canonical SMILES for 1-[(3S)-3-[[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]amino]-2-oxohexyl]cyclopropane-1-carbonitrile is CCC[C@H](N[C@@H](c1ccc(Br)cc1)C(F)(F)F)C(=O)CC1(C#N)CC1.
What is the InChIKey of 1-[(3S)-3-[[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]amino]-2-oxohexyl]cyclopropane-1-carbonitrile?
The InChIKey is VKJAZEQPCKLDIJ-HOCLYGCPSA-N. The full InChI is InChI=1S/C18H20BrF3N2O/c1-2-3-14(15(25)10-17(11-23)8-9-17)24-16(18(20,21)22)12-4-6-13(19)7-5-12/h4-7,14,16,24H,2-3,8-10H2,1H3/t14-,16-/m0/s1.
What are the key properties of 1-[(3S)-3-[[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]amino]-2-oxohexyl]cyclopropane-1-carbonitrile?
1-[(3S)-3-[[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]amino]-2-oxohexyl]cyclopropane-1-carbonitrile has a molecular weight of 417.27 g/mol, XLogP of 5.07, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-[[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]amino]-2-oxohexyl]cyclopropane-1-carbonitrile is sourced from PubChem (CID 58437150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).