(2S)-N-[1-(4-chloro-3-methoxyphenyl)-5-propan-2-ylpyrazol-4-yl]-4-hydroxy-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]butanamide

C22H25ClF3N5O3 — CID 90215374

IUPAC(2S)-N-[1-(4-chloro-3-methoxyphenyl)-5-propan-2-ylpyrazol-4-yl]-4-hydroxy-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]butanamide
SMILESCOc1cc(-n2ncc(NC(=O)[C@H](CCO)n3cc(C(F)(F)F)nc3C)c2C(C)C)ccc1Cl
InChIInChI=1S/C22H25ClF3N5O3/c1-12(2)20-16(10-27-31(20)14-5-6-15(23)18(9-14)34-4)29-21(33)17(7-8-32)30-11-19(22(24,25)26)28-13(30)3/h5-6,9-12,17,32H,7-8H2,1-4H3,(H,29,33)/t17-/m0/s1
InChIKeyCUMMTOABFBENLX-KRWDZBQOSA-N
MW499.92 g/mol
LogP4.74
Rot. Bonds8

About (2S)-N-[1-(4-chloro-3-methoxyphenyl)-5-propan-2-ylpyrazol-4-yl]-4-hydroxy-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]butanamide

(2S)-N-[1-(4-chloro-3-methoxyphenyl)-5-propan-2-ylpyrazol-4-yl]-4-hydroxy-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]butanamide (PubChem CID 90215374) has the molecular formula C22H25ClF3N5O3 and a molecular weight of 499.92 g/mol. Its IUPAC name is (2S)-N-[1-(4-chloro-3-methoxyphenyl)-5-propan-2-ylpyrazol-4-yl]-4-hydroxy-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]butanamide.

Molecular Properties

Compound Name(2S)-N-[1-(4-chloro-3-methoxyphenyl)-5-propan-2-ylpyrazol-4-yl]-4-hydroxy-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]butanamide
PubChem CID90215374
Molecular FormulaC22H25ClF3N5O3
Molecular Weight499.92 g/mol
Exact Mass499.16
IUPAC Name(2S)-N-[1-(4-chloro-3-methoxyphenyl)-5-propan-2-ylpyrazol-4-yl]-4-hydroxy-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]butanamide
SMILESCOc1cc(-n2ncc(NC(=O)[C@H](CCO)n3cc(C(F)(F)F)nc3C)c2C(C)C)ccc1Cl
InChIInChI=1S/C22H25ClF3N5O3/c1-12(2)20-16(10-27-31(20)14-5-6-15(23)18(9-14)34-4)29-21(33)17(7-8-32)30-11-19(22(24,25)26)28-13(30)3/h5-6,9-12,17,32H,7-8H2,1-4H3,(H,29,33)/t17-/m0/s1
InChIKeyCUMMTOABFBENLX-KRWDZBQOSA-N
XLogP4.74
TPSA94.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.92
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2S)-N-[1-(4-chloro-3-methoxyphenyl)-5-propan-2-ylpyrazol-4-yl]-4-hydroxy-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]butanamide with MolForge

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Related Compounds

US9981950, Example 98
CID 118870067
US9981950, Example 97
CID 118870093
US9981950, Example 95
CID 118870141
(S)-3-(2-(((S)-1-(1-(4-chloro-3-methoxyphenyl)-1H-imidazol-4-yl)ethyl)amino)pyrimidine-4-yl)-4-isopropyl-1-methylimidazolidine-2-one
CID 130469698
US20250388602, Example 29
CID 169106127
(3S)-1-[1-(4-chloro-3-methoxyphenyl)-5-propan-2-ylpyrazol-4-yl]-3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]pyrrolidin-2-one
CID 90205604
[(3S)-4-[[1-(4-chloro-3-methoxyphenyl)-5-propan-2-ylpyrazol-4-yl]amino]-3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]-4-oxobutyl] methanesulfonate
CID 90215372
N-[1-(4-chloro-3-methoxyphenyl)-5-propan-2-ylpyrazol-4-yl]-4-hydroxy-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]butanamide
CID 123730249
1-[1-(4-Chloro-3-methoxyphenyl)-5-propan-2-ylpyrazol-4-yl]-3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]pyrrolidin-2-one
CID 123842005
1-[4-[4-chloro-2-fluoro-5-(2-fluoroethoxy)phenyl]piperazin-1-yl]-2-[3-(1H-imidazol-2-yl)-4,5-dihydropyrazolo[5,4-b]pyridin-1-yl]ethanone
CID 136595196
(2S)-N-[1-(4-chloro-3-methoxyphenyl)-5-propan-2-ylpyrazol-4-yl]-4-hydroxy-2-[2-methyl-4-(trifluoromethyl)pyrrol-1-yl]butanamide
CID 156203022
N-[(4R)-1-(2-chloro-6-fluoro-3-methoxyphenyl)-5,7-dihydro-4H-pyrano[4,3-d]pyrazol-4-yl]-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-3-carboxamide
CID 169106142

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[1-(4-chloro-3-methoxyphenyl)-5-propan-2-ylpyrazol-4-yl]-4-hydroxy-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]butanamide?
The IUPAC name of (2S)-N-[1-(4-chloro-3-methoxyphenyl)-5-propan-2-ylpyrazol-4-yl]-4-hydroxy-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]butanamide (CID 90215374) is (2S)-N-[1-(4-chloro-3-methoxyphenyl)-5-propan-2-ylpyrazol-4-yl]-4-hydroxy-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]butanamide.
What is the SMILES notation for (2S)-N-[1-(4-chloro-3-methoxyphenyl)-5-propan-2-ylpyrazol-4-yl]-4-hydroxy-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]butanamide?
The canonical SMILES for (2S)-N-[1-(4-chloro-3-methoxyphenyl)-5-propan-2-ylpyrazol-4-yl]-4-hydroxy-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]butanamide is COc1cc(-n2ncc(NC(=O)[C@H](CCO)n3cc(C(F)(F)F)nc3C)c2C(C)C)ccc1Cl.
What is the InChIKey of (2S)-N-[1-(4-chloro-3-methoxyphenyl)-5-propan-2-ylpyrazol-4-yl]-4-hydroxy-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]butanamide?
The InChIKey is CUMMTOABFBENLX-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H25ClF3N5O3/c1-12(2)20-16(10-27-31(20)14-5-6-15(23)18(9-14)34-4)29-21(33)17(7-8-32)30-11-19(22(24,25)26)28-13(30)3/h5-6,9-12,17,32H,7-8H2,1-4H3,(H,29,33)/t17-/m0/s1.
What are the key properties of (2S)-N-[1-(4-chloro-3-methoxyphenyl)-5-propan-2-ylpyrazol-4-yl]-4-hydroxy-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]butanamide?
(2S)-N-[1-(4-chloro-3-methoxyphenyl)-5-propan-2-ylpyrazol-4-yl]-4-hydroxy-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]butanamide has a molecular weight of 499.92 g/mol, XLogP of 4.74, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[1-(4-chloro-3-methoxyphenyl)-5-propan-2-ylpyrazol-4-yl]-4-hydroxy-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]butanamide is sourced from PubChem (CID 90215374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).