4-(6-acetamido-3-pyridinyl)-N-[(1S,2S)-1-[4-chloro-3-(trifluoromethyl)anilino]-1-hydroxy-3,3-dimethylbutan-2-yl]benzamide

C27H28ClF3N4O3 — CID 175049391

IUPAC4-(6-acetamido-3-pyridinyl)-N-[(1S,2S)-1-[4-chloro-3-(trifluoromethyl)anilino]-1-hydroxy-3,3-dimethylbutan-2-yl]benzamide
SMILESCC(=O)Nc1ccc(-c2ccc(C(=O)N[C@H]([C@H](O)Nc3ccc(Cl)c(C(F)(F)F)c3)C(C)(C)C)cc2)cn1
InChIInChI=1S/C27H28ClF3N4O3/c1-15(36)33-22-12-9-18(14-32-22)16-5-7-17(8-6-16)24(37)35-23(26(2,3)4)25(38)34-19-10-11-21(28)20(13-19)27(29,30)31/h5-14,23,25,34,38H,1-4H3,(H,35,37)(H,32,33,36)/t23-,25+/m1/s1
InChIKeyGOFWBIKMRADTAJ-NOZRDPDXSA-N
MW548.99 g/mol
LogP5.95
Rot. Bonds7

About 4-(6-acetamido-3-pyridinyl)-N-[(1S,2S)-1-[4-chloro-3-(trifluoromethyl)anilino]-1-hydroxy-3,3-dimethylbutan-2-yl]benzamide

4-(6-acetamido-3-pyridinyl)-N-[(1S,2S)-1-[4-chloro-3-(trifluoromethyl)anilino]-1-hydroxy-3,3-dimethylbutan-2-yl]benzamide (PubChem CID 175049391) has the molecular formula C27H28ClF3N4O3 and a molecular weight of 548.99 g/mol. Its IUPAC name is 4-(6-acetamido-3-pyridinyl)-N-[(1S,2S)-1-[4-chloro-3-(trifluoromethyl)anilino]-1-hydroxy-3,3-dimethylbutan-2-yl]benzamide.

Molecular Properties

Compound Name4-(6-acetamido-3-pyridinyl)-N-[(1S,2S)-1-[4-chloro-3-(trifluoromethyl)anilino]-1-hydroxy-3,3-dimethylbutan-2-yl]benzamide
PubChem CID175049391
Molecular FormulaC27H28ClF3N4O3
Molecular Weight548.99 g/mol
Exact Mass548.18
IUPAC Name4-(6-acetamido-3-pyridinyl)-N-[(1S,2S)-1-[4-chloro-3-(trifluoromethyl)anilino]-1-hydroxy-3,3-dimethylbutan-2-yl]benzamide
SMILESCC(=O)Nc1ccc(-c2ccc(C(=O)N[C@H]([C@H](O)Nc3ccc(Cl)c(C(F)(F)F)c3)C(C)(C)C)cc2)cn1
InChIInChI=1S/C27H28ClF3N4O3/c1-15(36)33-22-12-9-18(14-32-22)16-5-7-17(8-6-16)24(37)35-23(26(2,3)4)25(38)34-19-10-11-21(28)20(13-19)27(29,30)31/h5-14,23,25,34,38H,1-4H3,(H,35,37)(H,32,33,36)/t23-,25+/m1/s1
InChIKeyGOFWBIKMRADTAJ-NOZRDPDXSA-N
XLogP5.95
TPSA103.35 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.99
LogP ≤ 55.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-[(2S)-1-[4-chloro-3-(trifluoromethyl)anilino]-1-oxopropan-2-yl]-4-[6-(methanesulfonamido)-3-pyridinyl]benzamide
CID 166633459
6-(butylamino)-N-[4-chloro-3-(trifluoromethyl)phenyl]pyridine-3-carboxamide
CID 109151662
N-[5-[2-chloro-5-(trifluoromethyl)anilino]-2-pyridinyl]acetamide
CID 113035470
6-[4-chloro-3-(trifluoromethyl)anilino]-N-(3-methoxypropyl)pyridine-3-carboxamide
CID 109153417
N-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]acetamide
CID 78811709
[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl]phenyl] acetate
CID 1254888
N-[6-[4-chloro-3-(trifluoromethyl)anilino]-3-pyridinyl]-2-ethylbutanamide
CID 113022012
6-[4-chloro-3-(trifluoromethyl)anilino]-N-(2-methoxyethyl)pyridine-3-carboxamide
CID 109153089
3,4-dichloro-N-[1-(3,4-dichloroanilino)-2,2,2-trifluoroethyl]benzamide
CID 134122685
N-[4-chloro-3-(trifluoromethyl)phenyl]-4-iodobenzamide
CID 1221652
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-hydroxypropanamide
CID 82134049
N-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-4-methylbenzamide
CID 26776083

Frequently Asked Questions

What is the IUPAC name of 4-(6-acetamido-3-pyridinyl)-N-[(1S,2S)-1-[4-chloro-3-(trifluoromethyl)anilino]-1-hydroxy-3,3-dimethylbutan-2-yl]benzamide?
The IUPAC name of 4-(6-acetamido-3-pyridinyl)-N-[(1S,2S)-1-[4-chloro-3-(trifluoromethyl)anilino]-1-hydroxy-3,3-dimethylbutan-2-yl]benzamide (CID 175049391) is 4-(6-acetamido-3-pyridinyl)-N-[(1S,2S)-1-[4-chloro-3-(trifluoromethyl)anilino]-1-hydroxy-3,3-dimethylbutan-2-yl]benzamide.
What is the SMILES notation for 4-(6-acetamido-3-pyridinyl)-N-[(1S,2S)-1-[4-chloro-3-(trifluoromethyl)anilino]-1-hydroxy-3,3-dimethylbutan-2-yl]benzamide?
The canonical SMILES for 4-(6-acetamido-3-pyridinyl)-N-[(1S,2S)-1-[4-chloro-3-(trifluoromethyl)anilino]-1-hydroxy-3,3-dimethylbutan-2-yl]benzamide is CC(=O)Nc1ccc(-c2ccc(C(=O)N[C@H]([C@H](O)Nc3ccc(Cl)c(C(F)(F)F)c3)C(C)(C)C)cc2)cn1.
What is the InChIKey of 4-(6-acetamido-3-pyridinyl)-N-[(1S,2S)-1-[4-chloro-3-(trifluoromethyl)anilino]-1-hydroxy-3,3-dimethylbutan-2-yl]benzamide?
The InChIKey is GOFWBIKMRADTAJ-NOZRDPDXSA-N. The full InChI is InChI=1S/C27H28ClF3N4O3/c1-15(36)33-22-12-9-18(14-32-22)16-5-7-17(8-6-16)24(37)35-23(26(2,3)4)25(38)34-19-10-11-21(28)20(13-19)27(29,30)31/h5-14,23,25,34,38H,1-4H3,(H,35,37)(H,32,33,36)/t23-,25+/m1/s1.
What are the key properties of 4-(6-acetamido-3-pyridinyl)-N-[(1S,2S)-1-[4-chloro-3-(trifluoromethyl)anilino]-1-hydroxy-3,3-dimethylbutan-2-yl]benzamide?
4-(6-acetamido-3-pyridinyl)-N-[(1S,2S)-1-[4-chloro-3-(trifluoromethyl)anilino]-1-hydroxy-3,3-dimethylbutan-2-yl]benzamide has a molecular weight of 548.99 g/mol, XLogP of 5.95, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-acetamido-3-pyridinyl)-N-[(1S,2S)-1-[4-chloro-3-(trifluoromethyl)anilino]-1-hydroxy-3,3-dimethylbutan-2-yl]benzamide is sourced from PubChem (CID 175049391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).