N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-[(2R)-4-hydroxy-1-[3-methoxy-4-(1H-pyrazol-4-yl)benzoyl]pyrrolidin-2-yl]benzamide

C30H26F4N4O4 — CID 140802916

IUPACN-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-[(2R)-4-hydroxy-1-[3-methoxy-4-(1H-pyrazol-4-yl)benzoyl]pyrrolidin-2-yl]benzamide
SMILESCOc1cc(C(=O)N2CC(O)C[C@@H]2c2cccc(C(=O)NCc3cc(F)cc(C(F)(F)F)c3)c2)ccc1-c1cn[nH]c1
InChIInChI=1S/C30H26F4N4O4/c1-42-27-10-20(5-6-25(27)21-14-36-37-15-21)29(41)38-16-24(39)12-26(38)18-3-2-4-19(9-18)28(40)35-13-17-7-22(30(32,33)34)11-23(31)8-17/h2-11,14-15,24,26,39H,12-13,16H2,1H3,(H,35,40)(H,36,37)/t24?,26-/m1/s1
InChIKeyYLHZOYUQSSIRCA-JUERFOTFSA-N
MW582.55 g/mol
LogP5.12
Rot. Bonds7

About N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-[(2R)-4-hydroxy-1-[3-methoxy-4-(1H-pyrazol-4-yl)benzoyl]pyrrolidin-2-yl]benzamide

N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-[(2R)-4-hydroxy-1-[3-methoxy-4-(1H-pyrazol-4-yl)benzoyl]pyrrolidin-2-yl]benzamide (PubChem CID 140802916) has the molecular formula C30H26F4N4O4 and a molecular weight of 582.55 g/mol. Its IUPAC name is N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-[(2R)-4-hydroxy-1-[3-methoxy-4-(1H-pyrazol-4-yl)benzoyl]pyrrolidin-2-yl]benzamide.

Molecular Properties

Compound NameN-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-[(2R)-4-hydroxy-1-[3-methoxy-4-(1H-pyrazol-4-yl)benzoyl]pyrrolidin-2-yl]benzamide
PubChem CID140802916
Molecular FormulaC30H26F4N4O4
Molecular Weight582.55 g/mol
Exact Mass582.19
IUPAC NameN-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-[(2R)-4-hydroxy-1-[3-methoxy-4-(1H-pyrazol-4-yl)benzoyl]pyrrolidin-2-yl]benzamide
SMILESCOc1cc(C(=O)N2CC(O)C[C@@H]2c2cccc(C(=O)NCc3cc(F)cc(C(F)(F)F)c3)c2)ccc1-c1cn[nH]c1
InChIInChI=1S/C30H26F4N4O4/c1-42-27-10-20(5-6-25(27)21-14-36-37-15-21)29(41)38-16-24(39)12-26(38)18-3-2-4-19(9-18)28(40)35-13-17-7-22(30(32,33)34)11-23(31)8-17/h2-11,14-15,24,26,39H,12-13,16H2,1H3,(H,35,40)(H,36,37)/t24?,26-/m1/s1
InChIKeyYLHZOYUQSSIRCA-JUERFOTFSA-N
XLogP5.12
TPSA107.55 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.55
LogP ≤ 55.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-[4-hydroxy-1-[3-methoxy-4-(1H-pyrazol-4-yl)benzoyl]pyrrolidin-2-yl]-N-[(5-methyl-1,2-oxazol-3-yl)methyl]benzamide
CID 145021792
N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-[(2R)-4-hydroxy-2-[3-methoxy-4-(1H-pyrazol-4-yl)benzoyl]pyrrolidin-2-yl]benzamide
CID 118878958
N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-3-[(2R)-4-hydroxy-1-[3-methoxy-4-(1H-pyrazol-4-yl)benzoyl]pyrrolidin-2-yl]benzamide
CID 118878972
N-(cyclopropylmethyl)-3-[(2R,4R)-4-hydroxy-1-[3-methoxy-4-(1H-pyrazol-4-yl)benzoyl]-4-methylpyrrolidin-2-yl]benzamide
CID 118878915
N-[(2,6-difluorophenyl)methyl]-3-methoxy-4-(1H-pyrazol-4-yl)benzamide
CID 118662908
N-[[3-[(2-hydroxy-2-methylpropyl)carbamoyl]phenyl]methyl]-3-methoxy-4-(1H-pyrazol-4-yl)benzamide
CID 118662965
3-[(2R)-1-[3-methoxy-4-(1H-pyrazol-4-yl)benzoyl]pyrrolidin-2-yl]benzoic acid
CID 118879009
N-[(3,4-difluorophenyl)methyl]-3-methoxy-4-(1H-pyrazol-4-yl)benzamide
CID 85470509
N-[[3-[(dimethylamino)methyl]phenyl]methyl]-3-methoxy-4-(1H-pyrazol-4-yl)benzamide
CID 118662907
[(2R)-4-hydroxy-2-(1H-indazol-6-yl)pyrrolidin-1-yl]-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]methanone;[(2R)-4-hydroxy-2-(3-iodo-2H-indazol-6-yl)pyrrolidin-1-yl]-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]methanone
CID 162232125
(3-fluorophenyl)-[(2R,4S)-4-hydroxy-2-(3-methoxyphenyl)pyrrolidin-1-yl]methanone
CID 125141501
4-(2-aminoethoxy)-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-methoxybenzamide
CID 118772096

Frequently Asked Questions

What is the IUPAC name of N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-[(2R)-4-hydroxy-1-[3-methoxy-4-(1H-pyrazol-4-yl)benzoyl]pyrrolidin-2-yl]benzamide?
The IUPAC name of N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-[(2R)-4-hydroxy-1-[3-methoxy-4-(1H-pyrazol-4-yl)benzoyl]pyrrolidin-2-yl]benzamide (CID 140802916) is N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-[(2R)-4-hydroxy-1-[3-methoxy-4-(1H-pyrazol-4-yl)benzoyl]pyrrolidin-2-yl]benzamide.
What is the SMILES notation for N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-[(2R)-4-hydroxy-1-[3-methoxy-4-(1H-pyrazol-4-yl)benzoyl]pyrrolidin-2-yl]benzamide?
The canonical SMILES for N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-[(2R)-4-hydroxy-1-[3-methoxy-4-(1H-pyrazol-4-yl)benzoyl]pyrrolidin-2-yl]benzamide is COc1cc(C(=O)N2CC(O)C[C@@H]2c2cccc(C(=O)NCc3cc(F)cc(C(F)(F)F)c3)c2)ccc1-c1cn[nH]c1.
What is the InChIKey of N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-[(2R)-4-hydroxy-1-[3-methoxy-4-(1H-pyrazol-4-yl)benzoyl]pyrrolidin-2-yl]benzamide?
The InChIKey is YLHZOYUQSSIRCA-JUERFOTFSA-N. The full InChI is InChI=1S/C30H26F4N4O4/c1-42-27-10-20(5-6-25(27)21-14-36-37-15-21)29(41)38-16-24(39)12-26(38)18-3-2-4-19(9-18)28(40)35-13-17-7-22(30(32,33)34)11-23(31)8-17/h2-11,14-15,24,26,39H,12-13,16H2,1H3,(H,35,40)(H,36,37)/t24?,26-/m1/s1.
What are the key properties of N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-[(2R)-4-hydroxy-1-[3-methoxy-4-(1H-pyrazol-4-yl)benzoyl]pyrrolidin-2-yl]benzamide?
N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-[(2R)-4-hydroxy-1-[3-methoxy-4-(1H-pyrazol-4-yl)benzoyl]pyrrolidin-2-yl]benzamide has a molecular weight of 582.55 g/mol, XLogP of 5.12, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-[(2R)-4-hydroxy-1-[3-methoxy-4-(1H-pyrazol-4-yl)benzoyl]pyrrolidin-2-yl]benzamide is sourced from PubChem (CID 140802916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).