N-[2-[(3S)-5-(3-methoxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-methyl-4-(trifluoromethyl)benzamide

C27H24F3N3O3 — CID 93133711

IUPACN-[2-[(3S)-5-(3-methoxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-methyl-4-(trifluoromethyl)benzamide
SMILESCOc1cccc(C2=NN(C(=O)CN(C)C(=O)c3ccc(C(F)(F)F)cc3)[C@H](c3ccccc3)C2)c1
InChIInChI=1S/C27H24F3N3O3/c1-32(26(35)19-11-13-21(14-12-19)27(28,29)30)17-25(34)33-24(18-7-4-3-5-8-18)16-23(31-33)20-9-6-10-22(15-20)36-2/h3-15,24H,16-17H2,1-2H3/t24-/m0/s1
InChIKeyLBGATWKVBTXFGU-DEOSSOPVSA-N
MW495.50 g/mol
LogP5.16
Rot. Bonds6

About N-[2-[(3S)-5-(3-methoxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-methyl-4-(trifluoromethyl)benzamide

N-[2-[(3S)-5-(3-methoxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-methyl-4-(trifluoromethyl)benzamide (PubChem CID 93133711) has the molecular formula C27H24F3N3O3 and a molecular weight of 495.50 g/mol. Its IUPAC name is N-[2-[(3S)-5-(3-methoxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-methyl-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[2-[(3S)-5-(3-methoxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-methyl-4-(trifluoromethyl)benzamide
PubChem CID93133711
Molecular FormulaC27H24F3N3O3
Molecular Weight495.50 g/mol
Exact Mass495.18
IUPAC NameN-[2-[(3S)-5-(3-methoxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-methyl-4-(trifluoromethyl)benzamide
SMILESCOc1cccc(C2=NN(C(=O)CN(C)C(=O)c3ccc(C(F)(F)F)cc3)[C@H](c3ccccc3)C2)c1
InChIInChI=1S/C27H24F3N3O3/c1-32(26(35)19-11-13-21(14-12-19)27(28,29)30)17-25(34)33-24(18-7-4-3-5-8-18)16-23(31-33)20-9-6-10-22(15-20)36-2/h3-15,24H,16-17H2,1-2H3/t24-/m0/s1
InChIKeyLBGATWKVBTXFGU-DEOSSOPVSA-N
XLogP5.16
TPSA62.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.50
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-methoxyethyl)-N-[2-[5-(3-methoxyphenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-4-(trifluoromethyl)benzamide
CID 51068008
N-(2-methoxyethyl)-N-[2-[(3S)-5-(4-methoxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-4-(trifluoromethyl)benzamide
CID 98444966
N-methyl-N-[2-oxo-2-[(3R)-3-phenyl-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethyl]-4-(trifluoromethyl)benzamide
CID 93131251
N-[2-[5-(2,4-dimethoxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-4-methoxy-N-methylbenzamide
CID 83283422
N-[2-[(3R)-3-(4-fluorophenyl)-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-methylthiophene-2-carboxamide
CID 93133585
N-[2-[(3R)-3-(4-fluorophenyl)-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-methylpropanamide
CID 93133589
N-[2-[(3S)-3-(4-fluorophenyl)-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-2-methoxy-N-methylacetamide
CID 93133598
N-[2-[(3S)-3-(4-fluorophenyl)-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-methylcyclopropanecarboxamide
CID 93133590
N-[2-[(3S)-3,5-bis(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-methoxyethyl)-4-(trifluoromethyl)benzamide
CID 98440552
4-methoxy-N-(2-methoxyethyl)-N-[2-[(3S)-5-(3-methoxyphenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]benzamide
CID 93133360
5-[(3R)-5-(3-methoxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid
CID 124890746
N-[2-[(3R)-3-(4-chlorophenyl)-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N,3,3-trimethylbutanamide
CID 93133547

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3S)-5-(3-methoxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-methyl-4-(trifluoromethyl)benzamide?
The IUPAC name of N-[2-[(3S)-5-(3-methoxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-methyl-4-(trifluoromethyl)benzamide (CID 93133711) is N-[2-[(3S)-5-(3-methoxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-methyl-4-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[2-[(3S)-5-(3-methoxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-methyl-4-(trifluoromethyl)benzamide?
The canonical SMILES for N-[2-[(3S)-5-(3-methoxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-methyl-4-(trifluoromethyl)benzamide is COc1cccc(C2=NN(C(=O)CN(C)C(=O)c3ccc(C(F)(F)F)cc3)[C@H](c3ccccc3)C2)c1.
What is the InChIKey of N-[2-[(3S)-5-(3-methoxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-methyl-4-(trifluoromethyl)benzamide?
The InChIKey is LBGATWKVBTXFGU-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H24F3N3O3/c1-32(26(35)19-11-13-21(14-12-19)27(28,29)30)17-25(34)33-24(18-7-4-3-5-8-18)16-23(31-33)20-9-6-10-22(15-20)36-2/h3-15,24H,16-17H2,1-2H3/t24-/m0/s1.
What are the key properties of N-[2-[(3S)-5-(3-methoxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-methyl-4-(trifluoromethyl)benzamide?
N-[2-[(3S)-5-(3-methoxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-methyl-4-(trifluoromethyl)benzamide has a molecular weight of 495.50 g/mol, XLogP of 5.16, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3S)-5-(3-methoxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-methyl-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 93133711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).