(2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-[5-(4-fluorophenyl)benzotriazol-1-yl]-2-hydroxy-2-methylpropanamide

C24H17F4N5O2 — CID 137358879

IUPAC(2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-[5-(4-fluorophenyl)benzotriazol-1-yl]-2-hydroxy-2-methylpropanamide
SMILESC[C@](O)(Cn1nnc2cc(-c3ccc(F)cc3)ccc21)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C24H17F4N5O2/c1-23(35,22(34)30-18-8-4-16(12-29)19(11-18)24(26,27)28)13-33-21-9-5-15(10-20(21)31-32-33)14-2-6-17(25)7-3-14/h2-11,35H,13H2,1H3,(H,30,34)/t23-/m0/s1
InChIKeyABPDMQZBKSNUIP-QHCPKHFHSA-N
MW483.43 g/mol
LogP4.52
Rot. Bonds5

About (2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-[5-(4-fluorophenyl)benzotriazol-1-yl]-2-hydroxy-2-methylpropanamide

(2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-[5-(4-fluorophenyl)benzotriazol-1-yl]-2-hydroxy-2-methylpropanamide (PubChem CID 137358879) has the molecular formula C24H17F4N5O2 and a molecular weight of 483.43 g/mol. Its IUPAC name is (2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-[5-(4-fluorophenyl)benzotriazol-1-yl]-2-hydroxy-2-methylpropanamide.

Molecular Properties

Compound Name(2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-[5-(4-fluorophenyl)benzotriazol-1-yl]-2-hydroxy-2-methylpropanamide
PubChem CID137358879
Molecular FormulaC24H17F4N5O2
Molecular Weight483.43 g/mol
Exact Mass483.13
IUPAC Name(2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-[5-(4-fluorophenyl)benzotriazol-1-yl]-2-hydroxy-2-methylpropanamide
SMILESC[C@](O)(Cn1nnc2cc(-c3ccc(F)cc3)ccc21)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C24H17F4N5O2/c1-23(35,22(34)30-18-8-4-16(12-29)19(11-18)24(26,27)28)13-33-21-9-5-15(10-20(21)31-32-33)14-2-6-17(25)7-3-14/h2-11,35H,13H2,1H3,(H,30,34)/t23-/m0/s1
InChIKeyABPDMQZBKSNUIP-QHCPKHFHSA-N
XLogP4.52
TPSA103.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.43
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-N-(4-cyano-3-methylphenyl)-2-hydroxy-2-methyl-3-[5-(trifluoromethyl)benzotriazol-1-yl]propanamide
CID 159195291
(2S)-3-(benzotriazol-1-yl)-N-(4-cyano-3-methylphenyl)-2-hydroxy-2-methylpropanamide;1,1,1-trifluoroethane
CID 157246089
(2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluorophenyl)-2-hydroxy-2-methylpropanamide
CID 71046957
N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(3-fluorocarbazol-9-yl)-2-hydroxy-2-methylpropanamide
CID 122640089
N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methyl-3-[4-(trifluoromethyl)indazol-1-yl]propanamide
CID 126506111
(2R)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylbutanamide
CID 130331138
3-(4-bromopyrazol-1-yl)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide
CID 137405489
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CID 135265096
(2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methyl-3-[7-(trifluoromethyl)indazol-2-yl]propanamide
CID 126537651
(2S)-N-(4-cyano-3-methylphenyl)-3-[3-(4-fluorophenyl)pyrrol-1-yl]-2-hydroxy-2-methylpropanamide
CID 145417366
(2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylbutanamide;4-methylbenzonitrile
CID 143505949
(2S)-3-[4-(6-cyanopyridazin-3-yl)piperazin-1-yl]-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide
CID 177381420

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-[5-(4-fluorophenyl)benzotriazol-1-yl]-2-hydroxy-2-methylpropanamide?
The IUPAC name of (2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-[5-(4-fluorophenyl)benzotriazol-1-yl]-2-hydroxy-2-methylpropanamide (CID 137358879) is (2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-[5-(4-fluorophenyl)benzotriazol-1-yl]-2-hydroxy-2-methylpropanamide.
What is the SMILES notation for (2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-[5-(4-fluorophenyl)benzotriazol-1-yl]-2-hydroxy-2-methylpropanamide?
The canonical SMILES for (2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-[5-(4-fluorophenyl)benzotriazol-1-yl]-2-hydroxy-2-methylpropanamide is C[C@](O)(Cn1nnc2cc(-c3ccc(F)cc3)ccc21)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1.
What is the InChIKey of (2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-[5-(4-fluorophenyl)benzotriazol-1-yl]-2-hydroxy-2-methylpropanamide?
The InChIKey is ABPDMQZBKSNUIP-QHCPKHFHSA-N. The full InChI is InChI=1S/C24H17F4N5O2/c1-23(35,22(34)30-18-8-4-16(12-29)19(11-18)24(26,27)28)13-33-21-9-5-15(10-20(21)31-32-33)14-2-6-17(25)7-3-14/h2-11,35H,13H2,1H3,(H,30,34)/t23-/m0/s1.
What are the key properties of (2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-[5-(4-fluorophenyl)benzotriazol-1-yl]-2-hydroxy-2-methylpropanamide?
(2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-[5-(4-fluorophenyl)benzotriazol-1-yl]-2-hydroxy-2-methylpropanamide has a molecular weight of 483.43 g/mol, XLogP of 4.52, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-[5-(4-fluorophenyl)benzotriazol-1-yl]-2-hydroxy-2-methylpropanamide is sourced from PubChem (CID 137358879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).