(4S)-4-(5-chloro-2-pyridinyl)-5,5,5-trifluoro-1-[4-(3-methylimidazol-4-yl)phenyl]pentan-2-one

C20H17ClF3N3O — CID 58255228

IUPAC(4S)-4-(5-chloro-2-pyridinyl)-5,5,5-trifluoro-1-[4-(3-methylimidazol-4-yl)phenyl]pentan-2-one
SMILESCn1cncc1-c1ccc(CC(=O)C[C@@H](c2ccc(Cl)cn2)C(F)(F)F)cc1
InChIInChI=1S/C20H17ClF3N3O/c1-27-12-25-11-19(27)14-4-2-13(3-5-14)8-16(28)9-17(20(22,23)24)18-7-6-15(21)10-26-18/h2-7,10-12,17H,8-9H2,1H3/t17-/m0/s1
InChIKeyPGHYCTIPIPYGKT-KRWDZBQOSA-N
MW407.82 g/mol
LogP4.98
Rot. Bonds6

About (4S)-4-(5-chloro-2-pyridinyl)-5,5,5-trifluoro-1-[4-(3-methylimidazol-4-yl)phenyl]pentan-2-one

(4S)-4-(5-chloro-2-pyridinyl)-5,5,5-trifluoro-1-[4-(3-methylimidazol-4-yl)phenyl]pentan-2-one (PubChem CID 58255228) has the molecular formula C20H17ClF3N3O and a molecular weight of 407.82 g/mol. Its IUPAC name is (4S)-4-(5-chloro-2-pyridinyl)-5,5,5-trifluoro-1-[4-(3-methylimidazol-4-yl)phenyl]pentan-2-one.

Molecular Properties

Compound Name(4S)-4-(5-chloro-2-pyridinyl)-5,5,5-trifluoro-1-[4-(3-methylimidazol-4-yl)phenyl]pentan-2-one
PubChem CID58255228
Molecular FormulaC20H17ClF3N3O
Molecular Weight407.82 g/mol
Exact Mass407.10
IUPAC Name(4S)-4-(5-chloro-2-pyridinyl)-5,5,5-trifluoro-1-[4-(3-methylimidazol-4-yl)phenyl]pentan-2-one
SMILESCn1cncc1-c1ccc(CC(=O)C[C@@H](c2ccc(Cl)cn2)C(F)(F)F)cc1
InChIInChI=1S/C20H17ClF3N3O/c1-27-12-25-11-19(27)14-4-2-13(3-5-14)8-16(28)9-17(20(22,23)24)18-7-6-15(21)10-26-18/h2-7,10-12,17H,8-9H2,1H3/t17-/m0/s1
InChIKeyPGHYCTIPIPYGKT-KRWDZBQOSA-N
XLogP4.98
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.82
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (4S)-4-(5-chloro-2-pyridinyl)-5,5,5-trifluoro-1-[4-(3-methylimidazol-4-yl)phenyl]pentan-2-one with MolForge

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Related Compounds

Alpidem
CID 54897
1-[3-Chloro-4-(2-ethyl-3-pentan-2-ylimidazo[4,5-b]pyridin-7-yl)phenyl]ethanone
CID 44458832
3-(6-Chloro-2-phenyl-imidazo[1,2-a]pyridin-3-yl)-N,N-dipropyl-propionamide
CID 10500210
2-[8-Chloro-2-(4-chloro-phenyl)-6-trifluoromethyl-imidazo[1,2-a]pyridin-3-yl]-N,N-dipropyl-acetamide
CID 10504614
2-(8-chloro-2-phenylimidazo[1,2-a]pyridin-3-yl)-N,N-dipropylacetamide
CID 10547104
N,N-dibutyl-2-[2-(4-chlorophenyl)imidazo[1,2-a]pyridin-3-yl]acetamide
CID 10572917
2-(6-Chloro-2-phenyl-imidazo[1,2-a]pyridin-3-yl)-N,N-dipropyl-acetamide
CID 10714185
2-[8-chloro-2-(4-chlorophenyl)imidazo[1,2-a]pyridin-3-yl]-N,N-dipropylacetamide
CID 10739953
N,N-Dibutyl-2-[8-chloro-2-(4-chloro-phenyl)-imidazo[1,2-a]pyridin-3-yl]-acetamide
CID 11201295
N-Butyl-2-(6,8-dichloro-2-phenyl-imidazo[1,2-a]pyridin-3-yl)-N-methyl-acetamide
CID 11211461
2-[6-Chloro-2-(4-chloro-phenyl)-imidazo[1,2-a]pyridin-3-yl]-N,N-dihexyl-acetamide
CID 11248801
2-[6,8-Dichloro-2-(4-chloro-phenyl)-imidazo[1,2-a]pyridin-3-yl]-N,N-dipropyl-propionamide
CID 11775349

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(5-chloro-2-pyridinyl)-5,5,5-trifluoro-1-[4-(3-methylimidazol-4-yl)phenyl]pentan-2-one?
The IUPAC name of (4S)-4-(5-chloro-2-pyridinyl)-5,5,5-trifluoro-1-[4-(3-methylimidazol-4-yl)phenyl]pentan-2-one (CID 58255228) is (4S)-4-(5-chloro-2-pyridinyl)-5,5,5-trifluoro-1-[4-(3-methylimidazol-4-yl)phenyl]pentan-2-one.
What is the SMILES notation for (4S)-4-(5-chloro-2-pyridinyl)-5,5,5-trifluoro-1-[4-(3-methylimidazol-4-yl)phenyl]pentan-2-one?
The canonical SMILES for (4S)-4-(5-chloro-2-pyridinyl)-5,5,5-trifluoro-1-[4-(3-methylimidazol-4-yl)phenyl]pentan-2-one is Cn1cncc1-c1ccc(CC(=O)C[C@@H](c2ccc(Cl)cn2)C(F)(F)F)cc1.
What is the InChIKey of (4S)-4-(5-chloro-2-pyridinyl)-5,5,5-trifluoro-1-[4-(3-methylimidazol-4-yl)phenyl]pentan-2-one?
The InChIKey is PGHYCTIPIPYGKT-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H17ClF3N3O/c1-27-12-25-11-19(27)14-4-2-13(3-5-14)8-16(28)9-17(20(22,23)24)18-7-6-15(21)10-26-18/h2-7,10-12,17H,8-9H2,1H3/t17-/m0/s1.
What are the key properties of (4S)-4-(5-chloro-2-pyridinyl)-5,5,5-trifluoro-1-[4-(3-methylimidazol-4-yl)phenyl]pentan-2-one?
(4S)-4-(5-chloro-2-pyridinyl)-5,5,5-trifluoro-1-[4-(3-methylimidazol-4-yl)phenyl]pentan-2-one has a molecular weight of 407.82 g/mol, XLogP of 4.98, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(5-chloro-2-pyridinyl)-5,5,5-trifluoro-1-[4-(3-methylimidazol-4-yl)phenyl]pentan-2-one is sourced from PubChem (CID 58255228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).