4-[[(4S)-5-(4-cyano-3-fluorophenoxy)-4-hydroxy-4-methyl-3-oxopentyl]amino]-2-(trifluoromethyl)benzonitrile

C21H17F4N3O3 — CID 162545749

IUPAC4-[[(4S)-5-(4-cyano-3-fluorophenoxy)-4-hydroxy-4-methyl-3-oxopentyl]amino]-2-(trifluoromethyl)benzonitrile
SMILESC[C@](O)(COc1ccc(C#N)c(F)c1)C(=O)CCNc1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C21H17F4N3O3/c1-20(30,12-31-16-5-3-14(11-27)18(22)9-16)19(29)6-7-28-15-4-2-13(10-26)17(8-15)21(23,24)25/h2-5,8-9,28,30H,6-7,12H2,1H3/t20-/m0/s1
InChIKeyQLSJVLSMIXNLDA-FQEVSTJZSA-N
MW435.38 g/mol
LogP3.79
Rot. Bonds8

About 4-[[(4S)-5-(4-cyano-3-fluorophenoxy)-4-hydroxy-4-methyl-3-oxopentyl]amino]-2-(trifluoromethyl)benzonitrile

4-[[(4S)-5-(4-cyano-3-fluorophenoxy)-4-hydroxy-4-methyl-3-oxopentyl]amino]-2-(trifluoromethyl)benzonitrile (PubChem CID 162545749) has the molecular formula C21H17F4N3O3 and a molecular weight of 435.38 g/mol. Its IUPAC name is 4-[[(4S)-5-(4-cyano-3-fluorophenoxy)-4-hydroxy-4-methyl-3-oxopentyl]amino]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[[(4S)-5-(4-cyano-3-fluorophenoxy)-4-hydroxy-4-methyl-3-oxopentyl]amino]-2-(trifluoromethyl)benzonitrile
PubChem CID162545749
Molecular FormulaC21H17F4N3O3
Molecular Weight435.38 g/mol
Exact Mass435.12
IUPAC Name4-[[(4S)-5-(4-cyano-3-fluorophenoxy)-4-hydroxy-4-methyl-3-oxopentyl]amino]-2-(trifluoromethyl)benzonitrile
SMILESC[C@](O)(COc1ccc(C#N)c(F)c1)C(=O)CCNc1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C21H17F4N3O3/c1-20(30,12-31-16-5-3-14(11-27)18(22)9-16)19(29)6-7-28-15-4-2-13(10-26)17(8-15)21(23,24)25/h2-5,8-9,28,30H,6-7,12H2,1H3/t20-/m0/s1
InChIKeyQLSJVLSMIXNLDA-FQEVSTJZSA-N
XLogP3.79
TPSA106.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.38
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-(4-chlorophenoxy)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide
CID 67311921
(2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methyl-3-(4-methylphenoxy)propanamide
CID 71022253
(2R)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-ethylphenoxy)-2-hydroxy-2-methylpropanamide
CID 166112142
3-[3,5-bis(trifluoromethyl)phenoxy]-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide
CID 127043517
4-[[(1R,2S)-1,2-dihydroxy-2-methyl-3-(4-nitrophenoxy)propyl]amino]-2-(trifluoromethyl)benzonitrile
CID 46937071
4-[4-cyano-3-(trifluoromethyl)anilino]-N,N-dimethylbutanamide
CID 65484163
(2R)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylbutanamide
CID 130331138
4-(3,3-dimethylbutylamino)-2-(trifluoromethyl)benzonitrile
CID 65483961
4-(3-aminopropylamino)-2-(trifluoromethyl)benzonitrile
CID 43138489
4-(3-methoxypropylamino)-2-(trifluoromethyl)benzonitrile
CID 43153340
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(4-cyano-3-fluorophenoxy)-4-methylphenyl]urea
CID 126674541
4-(pentylamino)-2-(trifluoromethyl)benzonitrile
CID 43138516

Frequently Asked Questions

What is the IUPAC name of 4-[[(4S)-5-(4-cyano-3-fluorophenoxy)-4-hydroxy-4-methyl-3-oxopentyl]amino]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[[(4S)-5-(4-cyano-3-fluorophenoxy)-4-hydroxy-4-methyl-3-oxopentyl]amino]-2-(trifluoromethyl)benzonitrile (CID 162545749) is 4-[[(4S)-5-(4-cyano-3-fluorophenoxy)-4-hydroxy-4-methyl-3-oxopentyl]amino]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[[(4S)-5-(4-cyano-3-fluorophenoxy)-4-hydroxy-4-methyl-3-oxopentyl]amino]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[[(4S)-5-(4-cyano-3-fluorophenoxy)-4-hydroxy-4-methyl-3-oxopentyl]amino]-2-(trifluoromethyl)benzonitrile is C[C@](O)(COc1ccc(C#N)c(F)c1)C(=O)CCNc1ccc(C#N)c(C(F)(F)F)c1.
What is the InChIKey of 4-[[(4S)-5-(4-cyano-3-fluorophenoxy)-4-hydroxy-4-methyl-3-oxopentyl]amino]-2-(trifluoromethyl)benzonitrile?
The InChIKey is QLSJVLSMIXNLDA-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H17F4N3O3/c1-20(30,12-31-16-5-3-14(11-27)18(22)9-16)19(29)6-7-28-15-4-2-13(10-26)17(8-15)21(23,24)25/h2-5,8-9,28,30H,6-7,12H2,1H3/t20-/m0/s1.
What are the key properties of 4-[[(4S)-5-(4-cyano-3-fluorophenoxy)-4-hydroxy-4-methyl-3-oxopentyl]amino]-2-(trifluoromethyl)benzonitrile?
4-[[(4S)-5-(4-cyano-3-fluorophenoxy)-4-hydroxy-4-methyl-3-oxopentyl]amino]-2-(trifluoromethyl)benzonitrile has a molecular weight of 435.38 g/mol, XLogP of 3.79, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(4S)-5-(4-cyano-3-fluorophenoxy)-4-hydroxy-4-methyl-3-oxopentyl]amino]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 162545749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).