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

C29H28F3N3O4 — CID 98444966

IUPACN-(2-methoxyethyl)-N-[2-[(3S)-5-(4-methoxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-4-(trifluoromethyl)benzamide
SMILESCOCCN(CC(=O)N1N=C(c2ccc(OC)cc2)C[C@H]1c1ccccc1)C(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C29H28F3N3O4/c1-38-17-16-34(28(37)22-8-12-23(13-9-22)29(30,31)32)19-27(36)35-26(21-6-4-3-5-7-21)18-25(33-35)20-10-14-24(39-2)15-11-20/h3-15,26H,16-19H2,1-2H3/t26-/m0/s1
InChIKeyPIMZLKOINLNOPS-SANMLTNESA-N
MW539.55 g/mol
LogP5.18
Rot. Bonds9

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

N-(2-methoxyethyl)-N-[2-[(3S)-5-(4-methoxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-4-(trifluoromethyl)benzamide (PubChem CID 98444966) has the molecular formula C29H28F3N3O4 and a molecular weight of 539.55 g/mol. Its IUPAC name is N-(2-methoxyethyl)-N-[2-[(3S)-5-(4-methoxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-(2-methoxyethyl)-N-[2-[(3S)-5-(4-methoxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-4-(trifluoromethyl)benzamide
PubChem CID98444966
Molecular FormulaC29H28F3N3O4
Molecular Weight539.55 g/mol
Exact Mass539.20
IUPAC NameN-(2-methoxyethyl)-N-[2-[(3S)-5-(4-methoxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-4-(trifluoromethyl)benzamide
SMILESCOCCN(CC(=O)N1N=C(c2ccc(OC)cc2)C[C@H]1c1ccccc1)C(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C29H28F3N3O4/c1-38-17-16-34(28(37)22-8-12-23(13-9-22)29(30,31)32)19-27(36)35-26(21-6-4-3-5-7-21)18-25(33-35)20-10-14-24(39-2)15-11-20/h3-15,26H,16-19H2,1-2H3/t26-/m0/s1
InChIKeyPIMZLKOINLNOPS-SANMLTNESA-N
XLogP5.18
TPSA71.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.55
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-[(3S)-3,5-bis(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-methoxyethyl)-4-(trifluoromethyl)benzamide
CID 98440552
N-[2-[(3S)-5-(4-fluorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-methoxyethyl)-4-(trifluoromethyl)benzamide
CID 98235128
N-[2-[(3S)-5-(4-fluorophenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-4-methoxy-N-(2-methoxyethyl)benzamide
CID 93130080
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-[(3R)-3-(4-chlorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-4-methoxy-N-(2-methoxyethyl)benzamide
CID 98175015
N-[2-[5-(2-fluorophenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-4-methoxy-N-(2-methoxyethyl)benzamide
CID 51067971
N-[2-[(3S)-3,5-bis(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-fluoro-N-(2-methoxyethyl)benzamide
CID 93132292
4-methoxy-N-(2-methoxyethyl)-N-[2-[(3S)-3-(2-methoxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]benzamide
CID 93130504
4-methoxy-N-(2-methoxyethyl)-N-[2-[(3S)-5-(3-methoxyphenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]benzamide
CID 93133360
N-[2-[5-(2-chlorophenyl)-3-(4-chlorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-methoxyethyl)-4-(trifluoromethyl)benzamide
CID 83274131
N-[2-[(3S)-5-(3-methoxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-methyl-4-(trifluoromethyl)benzamide
CID 93133711
4-methoxy-N-(2-methoxyethyl)-N-[2-[(3S)-3-(3-nitrophenyl)-5-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]benzamide
CID 98424852

Frequently Asked Questions

What is the IUPAC name of N-(2-methoxyethyl)-N-[2-[(3S)-5-(4-methoxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-4-(trifluoromethyl)benzamide?
The IUPAC name of N-(2-methoxyethyl)-N-[2-[(3S)-5-(4-methoxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-4-(trifluoromethyl)benzamide (CID 98444966) is N-(2-methoxyethyl)-N-[2-[(3S)-5-(4-methoxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-4-(trifluoromethyl)benzamide.
What is the SMILES notation for N-(2-methoxyethyl)-N-[2-[(3S)-5-(4-methoxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-4-(trifluoromethyl)benzamide?
The canonical SMILES for N-(2-methoxyethyl)-N-[2-[(3S)-5-(4-methoxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-4-(trifluoromethyl)benzamide is COCCN(CC(=O)N1N=C(c2ccc(OC)cc2)C[C@H]1c1ccccc1)C(=O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of N-(2-methoxyethyl)-N-[2-[(3S)-5-(4-methoxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-4-(trifluoromethyl)benzamide?
The InChIKey is PIMZLKOINLNOPS-SANMLTNESA-N. The full InChI is InChI=1S/C29H28F3N3O4/c1-38-17-16-34(28(37)22-8-12-23(13-9-22)29(30,31)32)19-27(36)35-26(21-6-4-3-5-7-21)18-25(33-35)20-10-14-24(39-2)15-11-20/h3-15,26H,16-19H2,1-2H3/t26-/m0/s1.
What are the key properties of N-(2-methoxyethyl)-N-[2-[(3S)-5-(4-methoxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-4-(trifluoromethyl)benzamide?
N-(2-methoxyethyl)-N-[2-[(3S)-5-(4-methoxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-4-(trifluoromethyl)benzamide has a molecular weight of 539.55 g/mol, XLogP of 5.18, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxyethyl)-N-[2-[(3S)-5-(4-methoxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 98444966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).