N-(3-chloro-4-cyanophenyl)-2-hydroxy-2-phenyl-4-[4-(trifluoromethyl)phenyl]but-3-ynamide

C24H14ClF3N2O2 — CID 25094855

IUPACN-(3-chloro-4-cyanophenyl)-2-hydroxy-2-phenyl-4-[4-(trifluoromethyl)phenyl]but-3-ynamide
SMILESN#Cc1ccc(NC(=O)C(O)(C#Cc2ccc(C(F)(F)F)cc2)c2ccccc2)cc1Cl
InChIInChI=1S/C24H14ClF3N2O2/c25-21-14-20(11-8-17(21)15-29)30-22(31)23(32,18-4-2-1-3-5-18)13-12-16-6-9-19(10-7-16)24(26,27)28/h1-11,14,32H,(H,30,31)
InChIKeyTUDRVZXXNIJNPZ-UHFFFAOYSA-N
MW454.84 g/mol
LogP5.11
Rot. Bonds3

About N-(3-chloro-4-cyanophenyl)-2-hydroxy-2-phenyl-4-[4-(trifluoromethyl)phenyl]but-3-ynamide

N-(3-chloro-4-cyanophenyl)-2-hydroxy-2-phenyl-4-[4-(trifluoromethyl)phenyl]but-3-ynamide (PubChem CID 25094855) has the molecular formula C24H14ClF3N2O2 and a molecular weight of 454.84 g/mol. Its IUPAC name is N-(3-chloro-4-cyanophenyl)-2-hydroxy-2-phenyl-4-[4-(trifluoromethyl)phenyl]but-3-ynamide.

Molecular Properties

Compound NameN-(3-chloro-4-cyanophenyl)-2-hydroxy-2-phenyl-4-[4-(trifluoromethyl)phenyl]but-3-ynamide
PubChem CID25094855
Molecular FormulaC24H14ClF3N2O2
Molecular Weight454.84 g/mol
Exact Mass454.07
IUPAC NameN-(3-chloro-4-cyanophenyl)-2-hydroxy-2-phenyl-4-[4-(trifluoromethyl)phenyl]but-3-ynamide
SMILESN#Cc1ccc(NC(=O)C(O)(C#Cc2ccc(C(F)(F)F)cc2)c2ccccc2)cc1Cl
InChIInChI=1S/C24H14ClF3N2O2/c25-21-14-20(11-8-17(21)15-29)30-22(31)23(32,18-4-2-1-3-5-18)13-12-16-6-9-19(10-7-16)24(26,27)28/h1-11,14,32H,(H,30,31)
InChIKeyTUDRVZXXNIJNPZ-UHFFFAOYSA-N
XLogP5.11
TPSA73.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.84
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-(3-chloro-4-cyanophenyl)-3-(4-fluoroanilino)-2-hydroxy-2-[4-(trifluoromethyl)phenyl]propanamide
CID 139430925
3-tert-butylsulfonyl-N-(3-chloro-4-cyanophenyl)-2-hydroxy-2-[4-(trifluoromethyl)phenyl]propanamide
CID 71660208
N-(3-chloro-4-cyanophenyl)-2-hydroxy-2-(4-methoxyphenyl)-2-phenylacetamide
CID 71027238
N-(3-chloro-4-cyanophenyl)-2-[4-(trifluoromethyl)phenyl]acetamide
CID 24534784
N-(3-chloro-4-cyanophenyl)-2-[[1-[2-fluoro-5-(trifluoromethyl)phenyl]cyclopropyl]methyl]-2-hydroxy-5-phenylpent-4-ynamide
CID 143740940
N-(3-chloro-4-cyanophenyl)-2-cyclopentyl-2-hydroxy-4-(4-hydroxyphenyl)but-3-ynamide
CID 42642184
N-(3-chloro-4-cyanophenyl)-4-phenylbenzamide
CID 2113579
N-(3-chloro-4-cyanophenyl)-2-hydroxy-4-[2-(hydroxymethyl)phenyl]-2-phenylbut-3-enamide
CID 143706351
2,2,2-trifluoroethyl N-(3-chloro-4-cyanophenyl)carbamate
CID 43168455
3-amino-N-(3-chloro-4-cyanophenyl)-2,2,3-trimethylbutanamide
CID 65264787
[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2-[3-(trifluoromethyl)phenyl]acetate
CID 7767405
(2R)-2-amino-N-(3-chloro-4-cyanophenyl)-2-phenylacetamide
CID 61149344

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-cyanophenyl)-2-hydroxy-2-phenyl-4-[4-(trifluoromethyl)phenyl]but-3-ynamide?
The IUPAC name of N-(3-chloro-4-cyanophenyl)-2-hydroxy-2-phenyl-4-[4-(trifluoromethyl)phenyl]but-3-ynamide (CID 25094855) is N-(3-chloro-4-cyanophenyl)-2-hydroxy-2-phenyl-4-[4-(trifluoromethyl)phenyl]but-3-ynamide.
What is the SMILES notation for N-(3-chloro-4-cyanophenyl)-2-hydroxy-2-phenyl-4-[4-(trifluoromethyl)phenyl]but-3-ynamide?
The canonical SMILES for N-(3-chloro-4-cyanophenyl)-2-hydroxy-2-phenyl-4-[4-(trifluoromethyl)phenyl]but-3-ynamide is N#Cc1ccc(NC(=O)C(O)(C#Cc2ccc(C(F)(F)F)cc2)c2ccccc2)cc1Cl.
What is the InChIKey of N-(3-chloro-4-cyanophenyl)-2-hydroxy-2-phenyl-4-[4-(trifluoromethyl)phenyl]but-3-ynamide?
The InChIKey is TUDRVZXXNIJNPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H14ClF3N2O2/c25-21-14-20(11-8-17(21)15-29)30-22(31)23(32,18-4-2-1-3-5-18)13-12-16-6-9-19(10-7-16)24(26,27)28/h1-11,14,32H,(H,30,31).
What are the key properties of N-(3-chloro-4-cyanophenyl)-2-hydroxy-2-phenyl-4-[4-(trifluoromethyl)phenyl]but-3-ynamide?
N-(3-chloro-4-cyanophenyl)-2-hydroxy-2-phenyl-4-[4-(trifluoromethyl)phenyl]but-3-ynamide has a molecular weight of 454.84 g/mol, XLogP of 5.11, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-cyanophenyl)-2-hydroxy-2-phenyl-4-[4-(trifluoromethyl)phenyl]but-3-ynamide is sourced from PubChem (CID 25094855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).