5-[4-[[(2S)-1-[4-chloro-3-(trifluoromethyl)anilino]-1-oxopropan-2-yl]carbamoyl]phenyl]-N,N-diethylpyridine-3-carboxamide

C27H26ClF3N4O3 — CID 166625700

IUPAC5-[4-[[(2S)-1-[4-chloro-3-(trifluoromethyl)anilino]-1-oxopropan-2-yl]carbamoyl]phenyl]-N,N-diethylpyridine-3-carboxamide
SMILESCCN(CC)C(=O)c1cncc(-c2ccc(C(=O)N[C@@H](C)C(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)c1
InChIInChI=1S/C27H26ClF3N4O3/c1-4-35(5-2)26(38)20-12-19(14-32-15-20)17-6-8-18(9-7-17)25(37)33-16(3)24(36)34-21-10-11-23(28)22(13-21)27(29,30)31/h6-16H,4-5H2,1-3H3,(H,33,37)(H,34,36)/t16-/m0/s1
InChIKeyLWGSLBQDPISOIG-INIZCTEOSA-N
MW546.98 g/mol
LogP5.66
Rot. Bonds8

About 5-[4-[[(2S)-1-[4-chloro-3-(trifluoromethyl)anilino]-1-oxopropan-2-yl]carbamoyl]phenyl]-N,N-diethylpyridine-3-carboxamide

5-[4-[[(2S)-1-[4-chloro-3-(trifluoromethyl)anilino]-1-oxopropan-2-yl]carbamoyl]phenyl]-N,N-diethylpyridine-3-carboxamide (PubChem CID 166625700) has the molecular formula C27H26ClF3N4O3 and a molecular weight of 546.98 g/mol. Its IUPAC name is 5-[4-[[(2S)-1-[4-chloro-3-(trifluoromethyl)anilino]-1-oxopropan-2-yl]carbamoyl]phenyl]-N,N-diethylpyridine-3-carboxamide.

Molecular Properties

Compound Name5-[4-[[(2S)-1-[4-chloro-3-(trifluoromethyl)anilino]-1-oxopropan-2-yl]carbamoyl]phenyl]-N,N-diethylpyridine-3-carboxamide
PubChem CID166625700
Molecular FormulaC27H26ClF3N4O3
Molecular Weight546.98 g/mol
Exact Mass546.16
IUPAC Name5-[4-[[(2S)-1-[4-chloro-3-(trifluoromethyl)anilino]-1-oxopropan-2-yl]carbamoyl]phenyl]-N,N-diethylpyridine-3-carboxamide
SMILESCCN(CC)C(=O)c1cncc(-c2ccc(C(=O)N[C@@H](C)C(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)c1
InChIInChI=1S/C27H26ClF3N4O3/c1-4-35(5-2)26(38)20-12-19(14-32-15-20)17-6-8-18(9-7-17)25(37)33-16(3)24(36)34-21-10-11-23(28)22(13-21)27(29,30)31/h6-16H,4-5H2,1-3H3,(H,33,37)(H,34,36)/t16-/m0/s1
InChIKeyLWGSLBQDPISOIG-INIZCTEOSA-N
XLogP5.66
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.98
LogP ≤ 55.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[[(2S)-1-[4-chloro-3-(trifluoromethyl)anilino]-1-oxopropan-2-yl]carbamoyl]phenyl]-N,N-diethylpyridine-3-carboxamide?
The IUPAC name of 5-[4-[[(2S)-1-[4-chloro-3-(trifluoromethyl)anilino]-1-oxopropan-2-yl]carbamoyl]phenyl]-N,N-diethylpyridine-3-carboxamide (CID 166625700) is 5-[4-[[(2S)-1-[4-chloro-3-(trifluoromethyl)anilino]-1-oxopropan-2-yl]carbamoyl]phenyl]-N,N-diethylpyridine-3-carboxamide.
What is the SMILES notation for 5-[4-[[(2S)-1-[4-chloro-3-(trifluoromethyl)anilino]-1-oxopropan-2-yl]carbamoyl]phenyl]-N,N-diethylpyridine-3-carboxamide?
The canonical SMILES for 5-[4-[[(2S)-1-[4-chloro-3-(trifluoromethyl)anilino]-1-oxopropan-2-yl]carbamoyl]phenyl]-N,N-diethylpyridine-3-carboxamide is CCN(CC)C(=O)c1cncc(-c2ccc(C(=O)N[C@@H](C)C(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)c1.
What is the InChIKey of 5-[4-[[(2S)-1-[4-chloro-3-(trifluoromethyl)anilino]-1-oxopropan-2-yl]carbamoyl]phenyl]-N,N-diethylpyridine-3-carboxamide?
The InChIKey is LWGSLBQDPISOIG-INIZCTEOSA-N. The full InChI is InChI=1S/C27H26ClF3N4O3/c1-4-35(5-2)26(38)20-12-19(14-32-15-20)17-6-8-18(9-7-17)25(37)33-16(3)24(36)34-21-10-11-23(28)22(13-21)27(29,30)31/h6-16H,4-5H2,1-3H3,(H,33,37)(H,34,36)/t16-/m0/s1.
What are the key properties of 5-[4-[[(2S)-1-[4-chloro-3-(trifluoromethyl)anilino]-1-oxopropan-2-yl]carbamoyl]phenyl]-N,N-diethylpyridine-3-carboxamide?
5-[4-[[(2S)-1-[4-chloro-3-(trifluoromethyl)anilino]-1-oxopropan-2-yl]carbamoyl]phenyl]-N,N-diethylpyridine-3-carboxamide has a molecular weight of 546.98 g/mol, XLogP of 5.66, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[[(2S)-1-[4-chloro-3-(trifluoromethyl)anilino]-1-oxopropan-2-yl]carbamoyl]phenyl]-N,N-diethylpyridine-3-carboxamide is sourced from PubChem (CID 166625700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).