(2S,4S)-2-[[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]amino]-N-(1-cyanocyclopropyl)-5,5,5-trifluoro-4-methylpentanamide

C18H18BrF6N3O — CID 87345222

IUPAC(2S,4S)-2-[[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]amino]-N-(1-cyanocyclopropyl)-5,5,5-trifluoro-4-methylpentanamide
SMILESC[C@@H](C[C@H](N[C@@H](c1ccc(Br)cc1)C(F)(F)F)C(=O)NC1(C#N)CC1)C(F)(F)F
InChIInChI=1S/C18H18BrF6N3O/c1-10(17(20,21)22)8-13(15(29)28-16(9-26)6-7-16)27-14(18(23,24)25)11-2-4-12(19)5-3-11/h2-5,10,13-14,27H,6-8H2,1H3,(H,28,29)/t10-,13-,14-/m0/s1
InChIKeyQKVVXZCYXDQLKN-BPNCWPANSA-N
MW486.25 g/mol
LogP4.77
Rot. Bonds7

About (2S,4S)-2-[[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]amino]-N-(1-cyanocyclopropyl)-5,5,5-trifluoro-4-methylpentanamide

(2S,4S)-2-[[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]amino]-N-(1-cyanocyclopropyl)-5,5,5-trifluoro-4-methylpentanamide (PubChem CID 87345222) has the molecular formula C18H18BrF6N3O and a molecular weight of 486.25 g/mol. Its IUPAC name is (2S,4S)-2-[[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]amino]-N-(1-cyanocyclopropyl)-5,5,5-trifluoro-4-methylpentanamide.

Molecular Properties

Compound Name(2S,4S)-2-[[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]amino]-N-(1-cyanocyclopropyl)-5,5,5-trifluoro-4-methylpentanamide
PubChem CID87345222
Molecular FormulaC18H18BrF6N3O
Molecular Weight486.25 g/mol
Exact Mass485.05
IUPAC Name(2S,4S)-2-[[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]amino]-N-(1-cyanocyclopropyl)-5,5,5-trifluoro-4-methylpentanamide
SMILESC[C@@H](C[C@H](N[C@@H](c1ccc(Br)cc1)C(F)(F)F)C(=O)NC1(C#N)CC1)C(F)(F)F
InChIInChI=1S/C18H18BrF6N3O/c1-10(17(20,21)22)8-13(15(29)28-16(9-26)6-7-16)27-14(18(23,24)25)11-2-4-12(19)5-3-11/h2-5,10,13-14,27H,6-8H2,1H3,(H,28,29)/t10-,13-,14-/m0/s1
InChIKeyQKVVXZCYXDQLKN-BPNCWPANSA-N
XLogP4.77
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.25
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2S,4S)-2-[[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]amino]-N-(1-cyanocyclopropyl)-5,5,5-trifluoro-4-methylpentanamide with MolForge

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Related Compounds

(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
(2S)-2-[[(4-bromophenyl)-phenylmethyl]amino]-N-(1-cyanocyclopropyl)-4-methylpentanamide
CID 67298627
N-(1-cyanocyclopropyl)-3-(2,2,2-trifluoroethylsulfonyl)-2-[[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide
CID 75304222
(2R)-N-(1-cyanocyclopropyl)-3-methylsulfonyl-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide
CID 23626706
(2S)-N-(1-cyanocyclopropyl)-3-phenyl-2-[[(1S)-2,2,2-trifluoro-1-(4-methylphenyl)ethyl]amino]propanamide
CID 162650012
N-(1-cyanocyclopropyl)-2-[[1-[4-[4-(2,2-difluoro-1-hydroxyethyl)phenyl]phenyl]-2,2,2-trifluoroethyl]amino]-4-fluoro-4-methylpentanamide
CID 73034400
(2R)-N-(1-cyanocyclopropyl)-3-methylsulfonyl-2-[[(1S)-2,2,2-trifluoro-1-(4-nitrophenyl)ethyl]amino]propanamide
CID 177381656
7-[(1S)-1-[[(2S)-1-[(1-cyanocyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-2,2,2-trifluoroethyl]dibenzofuran-2-carboxylic acid
CID 163770911
(2S)-N-(1-cyanocyclopropyl)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide
CID 10152654
(2S)-N-(1-cyanocyclopropyl)-2-[[(1S)-1-[4-[4-[(2R)-1,1-difluoro-2-hydroxypropan-2-yl]phenyl]phenyl]-2,2,2-trifluoroethyl]amino]-4-fluoro-4-methylpentanamide
CID 59767796
(2S)-2-[[(S)-(4-bromophenyl)-thiophen-3-ylmethyl]amino]-N-(1-cyanocyclopropyl)-4-methylpentanamide
CID 67298518
(2S)-N-(1-cyanocyclopropyl)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[8-(trifluoromethyl)dibenzofuran-3-yl]ethyl]amino]pentanamide
CID 156807179

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-2-[[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]amino]-N-(1-cyanocyclopropyl)-5,5,5-trifluoro-4-methylpentanamide?
The IUPAC name of (2S,4S)-2-[[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]amino]-N-(1-cyanocyclopropyl)-5,5,5-trifluoro-4-methylpentanamide (CID 87345222) is (2S,4S)-2-[[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]amino]-N-(1-cyanocyclopropyl)-5,5,5-trifluoro-4-methylpentanamide.
What is the SMILES notation for (2S,4S)-2-[[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]amino]-N-(1-cyanocyclopropyl)-5,5,5-trifluoro-4-methylpentanamide?
The canonical SMILES for (2S,4S)-2-[[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]amino]-N-(1-cyanocyclopropyl)-5,5,5-trifluoro-4-methylpentanamide is C[C@@H](C[C@H](N[C@@H](c1ccc(Br)cc1)C(F)(F)F)C(=O)NC1(C#N)CC1)C(F)(F)F.
What is the InChIKey of (2S,4S)-2-[[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]amino]-N-(1-cyanocyclopropyl)-5,5,5-trifluoro-4-methylpentanamide?
The InChIKey is QKVVXZCYXDQLKN-BPNCWPANSA-N. The full InChI is InChI=1S/C18H18BrF6N3O/c1-10(17(20,21)22)8-13(15(29)28-16(9-26)6-7-16)27-14(18(23,24)25)11-2-4-12(19)5-3-11/h2-5,10,13-14,27H,6-8H2,1H3,(H,28,29)/t10-,13-,14-/m0/s1.
What are the key properties of (2S,4S)-2-[[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]amino]-N-(1-cyanocyclopropyl)-5,5,5-trifluoro-4-methylpentanamide?
(2S,4S)-2-[[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]amino]-N-(1-cyanocyclopropyl)-5,5,5-trifluoro-4-methylpentanamide has a molecular weight of 486.25 g/mol, XLogP of 4.77, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-2-[[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]amino]-N-(1-cyanocyclopropyl)-5,5,5-trifluoro-4-methylpentanamide is sourced from PubChem (CID 87345222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).