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

C29H27F4N3O4 — CID 98235128

IUPACN-[2-[(3S)-5-(4-fluorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-methoxyethyl)-4-(trifluoromethyl)benzamide
SMILESCOCCN(CC(=O)N1N=C(c2ccc(F)cc2)C[C@H]1c1ccc(OC)cc1)C(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C29H27F4N3O4/c1-39-16-15-35(28(38)21-3-9-22(10-4-21)29(31,32)33)18-27(37)36-26(20-7-13-24(40-2)14-8-20)17-25(34-36)19-5-11-23(30)12-6-19/h3-14,26H,15-18H2,1-2H3/t26-/m0/s1
InChIKeyOQZKBTXECCNBNV-SANMLTNESA-N
MW557.54 g/mol
LogP5.32
Rot. Bonds9

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

N-[2-[(3S)-5-(4-fluorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-methoxyethyl)-4-(trifluoromethyl)benzamide (PubChem CID 98235128) has the molecular formula C29H27F4N3O4 and a molecular weight of 557.54 g/mol. Its IUPAC name is N-[2-[(3S)-5-(4-fluorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-methoxyethyl)-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[2-[(3S)-5-(4-fluorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-methoxyethyl)-4-(trifluoromethyl)benzamide
PubChem CID98235128
Molecular FormulaC29H27F4N3O4
Molecular Weight557.54 g/mol
Exact Mass557.19
IUPAC NameN-[2-[(3S)-5-(4-fluorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-methoxyethyl)-4-(trifluoromethyl)benzamide
SMILESCOCCN(CC(=O)N1N=C(c2ccc(F)cc2)C[C@H]1c1ccc(OC)cc1)C(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C29H27F4N3O4/c1-39-16-15-35(28(38)21-3-9-22(10-4-21)29(31,32)33)18-27(37)36-26(20-7-13-24(40-2)14-8-20)17-25(34-36)19-5-11-23(30)12-6-19/h3-14,26H,15-18H2,1-2H3/t26-/m0/s1
InChIKeyOQZKBTXECCNBNV-SANMLTNESA-N
XLogP5.32
TPSA71.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.54
LogP ≤ 55.32
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-methoxyethyl)-N-[2-[(3S)-5-(4-methoxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-4-(trifluoromethyl)benzamide
CID 98444966
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-[(3S)-3,5-bis(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-fluoro-N-(2-methoxyethyl)benzamide
CID 93132292
2-fluoro-N-[2-[(3S)-3-(4-fluorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-methoxyethyl)benzamide
CID 93130426
2-fluoro-N-[2-[(3R)-3-(4-fluorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-methoxyethyl)benzamide
CID 93130427
4-methoxy-N-(2-methoxyethyl)-N-[2-[(3S)-5-(3-methoxyphenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]benzamide
CID 93133360
4-methoxy-N-(2-methoxyethyl)-N-[2-[(3S)-3-(2-methoxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]benzamide
CID 93130504
1-[2-[3-(3,4-dimethoxyphenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-methoxyethyl)-3-[4-(trifluoromethyl)phenyl]urea
CID 83274124
N-[2-[5-(2-fluorophenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-4-methoxy-N-(2-methoxyethyl)benzamide
CID 51067971

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3S)-5-(4-fluorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-methoxyethyl)-4-(trifluoromethyl)benzamide?
The IUPAC name of N-[2-[(3S)-5-(4-fluorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-methoxyethyl)-4-(trifluoromethyl)benzamide (CID 98235128) is N-[2-[(3S)-5-(4-fluorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-methoxyethyl)-4-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[2-[(3S)-5-(4-fluorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-methoxyethyl)-4-(trifluoromethyl)benzamide?
The canonical SMILES for N-[2-[(3S)-5-(4-fluorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-methoxyethyl)-4-(trifluoromethyl)benzamide is COCCN(CC(=O)N1N=C(c2ccc(F)cc2)C[C@H]1c1ccc(OC)cc1)C(=O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of N-[2-[(3S)-5-(4-fluorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-methoxyethyl)-4-(trifluoromethyl)benzamide?
The InChIKey is OQZKBTXECCNBNV-SANMLTNESA-N. The full InChI is InChI=1S/C29H27F4N3O4/c1-39-16-15-35(28(38)21-3-9-22(10-4-21)29(31,32)33)18-27(37)36-26(20-7-13-24(40-2)14-8-20)17-25(34-36)19-5-11-23(30)12-6-19/h3-14,26H,15-18H2,1-2H3/t26-/m0/s1.
What are the key properties of N-[2-[(3S)-5-(4-fluorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-methoxyethyl)-4-(trifluoromethyl)benzamide?
N-[2-[(3S)-5-(4-fluorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-methoxyethyl)-4-(trifluoromethyl)benzamide has a molecular weight of 557.54 g/mol, XLogP of 5.32, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3S)-5-(4-fluorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-methoxyethyl)-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 98235128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).