5-[4-[4-[4-chloro-3-(trifluoromethyl)benzoyl]piperazine-1-carbonyl]phenyl]-N-propan-2-ylpyridine-3-carboxamide

C28H26ClF3N4O3 — CID 122394904

IUPAC5-[4-[4-[4-chloro-3-(trifluoromethyl)benzoyl]piperazine-1-carbonyl]phenyl]-N-propan-2-ylpyridine-3-carboxamide
SMILESCC(C)NC(=O)c1cncc(-c2ccc(C(=O)N3CCN(C(=O)c4ccc(Cl)c(C(F)(F)F)c4)CC3)cc2)c1
InChIInChI=1S/C28H26ClF3N4O3/c1-17(2)34-25(37)22-13-21(15-33-16-22)18-3-5-19(6-4-18)26(38)35-9-11-36(12-10-35)27(39)20-7-8-24(29)23(14-20)28(30,31)32/h3-8,13-17H,9-12H2,1-2H3,(H,34,37)
InChIKeyRMFJQAKAZYUCOC-UHFFFAOYSA-N
MW558.99 g/mol
LogP5.16
Rot. Bonds5

About 5-[4-[4-[4-chloro-3-(trifluoromethyl)benzoyl]piperazine-1-carbonyl]phenyl]-N-propan-2-ylpyridine-3-carboxamide

5-[4-[4-[4-chloro-3-(trifluoromethyl)benzoyl]piperazine-1-carbonyl]phenyl]-N-propan-2-ylpyridine-3-carboxamide (PubChem CID 122394904) has the molecular formula C28H26ClF3N4O3 and a molecular weight of 558.99 g/mol. Its IUPAC name is 5-[4-[4-[4-chloro-3-(trifluoromethyl)benzoyl]piperazine-1-carbonyl]phenyl]-N-propan-2-ylpyridine-3-carboxamide.

Molecular Properties

Compound Name5-[4-[4-[4-chloro-3-(trifluoromethyl)benzoyl]piperazine-1-carbonyl]phenyl]-N-propan-2-ylpyridine-3-carboxamide
PubChem CID122394904
Molecular FormulaC28H26ClF3N4O3
Molecular Weight558.99 g/mol
Exact Mass558.16
IUPAC Name5-[4-[4-[4-chloro-3-(trifluoromethyl)benzoyl]piperazine-1-carbonyl]phenyl]-N-propan-2-ylpyridine-3-carboxamide
SMILESCC(C)NC(=O)c1cncc(-c2ccc(C(=O)N3CCN(C(=O)c4ccc(Cl)c(C(F)(F)F)c4)CC3)cc2)c1
InChIInChI=1S/C28H26ClF3N4O3/c1-17(2)34-25(37)22-13-21(15-33-16-22)18-3-5-19(6-4-18)26(38)35-9-11-36(12-10-35)27(39)20-7-8-24(29)23(14-20)28(30,31)32/h3-8,13-17H,9-12H2,1-2H3,(H,34,37)
InChIKeyRMFJQAKAZYUCOC-UHFFFAOYSA-N
XLogP5.16
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.99
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[4-[4-chloro-3-(trifluoromethyl)benzoyl]piperazine-1-carbonyl]phenyl]-N-propan-2-ylpyridine-3-carboxamide?
The IUPAC name of 5-[4-[4-[4-chloro-3-(trifluoromethyl)benzoyl]piperazine-1-carbonyl]phenyl]-N-propan-2-ylpyridine-3-carboxamide (CID 122394904) is 5-[4-[4-[4-chloro-3-(trifluoromethyl)benzoyl]piperazine-1-carbonyl]phenyl]-N-propan-2-ylpyridine-3-carboxamide.
What is the SMILES notation for 5-[4-[4-[4-chloro-3-(trifluoromethyl)benzoyl]piperazine-1-carbonyl]phenyl]-N-propan-2-ylpyridine-3-carboxamide?
The canonical SMILES for 5-[4-[4-[4-chloro-3-(trifluoromethyl)benzoyl]piperazine-1-carbonyl]phenyl]-N-propan-2-ylpyridine-3-carboxamide is CC(C)NC(=O)c1cncc(-c2ccc(C(=O)N3CCN(C(=O)c4ccc(Cl)c(C(F)(F)F)c4)CC3)cc2)c1.
What is the InChIKey of 5-[4-[4-[4-chloro-3-(trifluoromethyl)benzoyl]piperazine-1-carbonyl]phenyl]-N-propan-2-ylpyridine-3-carboxamide?
The InChIKey is RMFJQAKAZYUCOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26ClF3N4O3/c1-17(2)34-25(37)22-13-21(15-33-16-22)18-3-5-19(6-4-18)26(38)35-9-11-36(12-10-35)27(39)20-7-8-24(29)23(14-20)28(30,31)32/h3-8,13-17H,9-12H2,1-2H3,(H,34,37).
What are the key properties of 5-[4-[4-[4-chloro-3-(trifluoromethyl)benzoyl]piperazine-1-carbonyl]phenyl]-N-propan-2-ylpyridine-3-carboxamide?
5-[4-[4-[4-chloro-3-(trifluoromethyl)benzoyl]piperazine-1-carbonyl]phenyl]-N-propan-2-ylpyridine-3-carboxamide has a molecular weight of 558.99 g/mol, XLogP of 5.16, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[4-[4-chloro-3-(trifluoromethyl)benzoyl]piperazine-1-carbonyl]phenyl]-N-propan-2-ylpyridine-3-carboxamide is sourced from PubChem (CID 122394904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).