(3S)-5-(2,6-difluorophenyl)-N-propyl-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-3,4-dihydro-2H-pyrrole-3-carboxamide

C27H23F5N2O2 — CID 58594292

IUPAC(3S)-5-(2,6-difluorophenyl)-N-propyl-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-3,4-dihydro-2H-pyrrole-3-carboxamide
SMILESCCCNC(=O)[C@H]1CC(c2c(F)cccc2F)=NC1c1ccc(-c2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C27H23F5N2O2/c1-2-14-33-26(35)20-15-23(24-21(28)4-3-5-22(24)29)34-25(20)18-8-6-16(7-9-18)17-10-12-19(13-11-17)36-27(30,31)32/h3-13,20,25H,2,14-15H2,1H3,(H,33,35)/t20-,25?/m0/s1
InChIKeyRWVZQNISSXDTEY-JINQPTGOSA-N
MW502.48 g/mol
LogP6.61
Rot. Bonds7

About (3S)-5-(2,6-difluorophenyl)-N-propyl-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-3,4-dihydro-2H-pyrrole-3-carboxamide

(3S)-5-(2,6-difluorophenyl)-N-propyl-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-3,4-dihydro-2H-pyrrole-3-carboxamide (PubChem CID 58594292) has the molecular formula C27H23F5N2O2 and a molecular weight of 502.48 g/mol. Its IUPAC name is (3S)-5-(2,6-difluorophenyl)-N-propyl-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-3,4-dihydro-2H-pyrrole-3-carboxamide.

Molecular Properties

Compound Name(3S)-5-(2,6-difluorophenyl)-N-propyl-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-3,4-dihydro-2H-pyrrole-3-carboxamide
PubChem CID58594292
Molecular FormulaC27H23F5N2O2
Molecular Weight502.48 g/mol
Exact Mass502.17
IUPAC Name(3S)-5-(2,6-difluorophenyl)-N-propyl-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-3,4-dihydro-2H-pyrrole-3-carboxamide
SMILESCCCNC(=O)[C@H]1CC(c2c(F)cccc2F)=NC1c1ccc(-c2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C27H23F5N2O2/c1-2-14-33-26(35)20-15-23(24-21(28)4-3-5-22(24)29)34-25(20)18-8-6-16(7-9-18)17-10-12-19(13-11-17)36-27(30,31)32/h3-13,20,25H,2,14-15H2,1H3,(H,33,35)/t20-,25?/m0/s1
InChIKeyRWVZQNISSXDTEY-JINQPTGOSA-N
XLogP6.61
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.48
LogP ≤ 56.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[7-(2,6-difluorophenyl)-9-methoxy-2-methyl-3-oxo-5H-pyrido[4,3-d][2]benzazepin-5-yl]-N-ethylacetamide
CID 122588588
trans-2-(5-methyl-5-phenyl-4,5-dihydroisoxazol-3-yl)-N-(4-(trifluoromethoxy)benzyl)cyclopentanecarboxamide
CID 44555493
trans-2-(5-phenyl-4,5-dihydroisoxazol-3-yl)-N-(4-(trifluoromethoxy)benzyl)cyclopentanecarboxamide
CID 45486800
(3S,4R)-N-[(4-methoxyphenyl)methyl]-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 155541268
trans-(1S,2S)-N-[(1S)-1-[4-(4-methoxyphenyl)phenyl]propyl]-2-phenylcyclopropane-1-carboxamide
CID 58459808
US9670142, A79 fluoro-4'-trifluoromethoxy-biphenyl-4-carboxylic acid methyl-((1R,3S)-3-propionylamino-cyclopentyl)-amide
CID 121317390
US10428108, Example 75
CID 122689672
N-(2-{[(3R)-1-benzylpyrrolidin-3-yl](methyl)amino}ethyl)-4-[4-(trifluoromethoxy)phenyl]benzamide
CID 129105424
N-[2-(1-benzylpiperidin-4-yl)ethyl]-2-fluoro-4-[4-(trifluoromethoxy)phenyl]benzamide
CID 160449038
US9670142, A62 4'-trifluoromethoxy-biphenyl-4-carboxylic acid methyl-((1R,3S)-3-propionylamino-cyclopentyl)-amide
CID 117763578
3-acetamido-3-(4-methoxyphenyl)-N-[1-(4-phenylphenyl)ethyl]propanamide
CID 16317141
N-[(4-methoxyphenyl)methyl]-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 45488552

Frequently Asked Questions

What is the IUPAC name of (3S)-5-(2,6-difluorophenyl)-N-propyl-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-3,4-dihydro-2H-pyrrole-3-carboxamide?
The IUPAC name of (3S)-5-(2,6-difluorophenyl)-N-propyl-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-3,4-dihydro-2H-pyrrole-3-carboxamide (CID 58594292) is (3S)-5-(2,6-difluorophenyl)-N-propyl-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-3,4-dihydro-2H-pyrrole-3-carboxamide.
What is the SMILES notation for (3S)-5-(2,6-difluorophenyl)-N-propyl-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-3,4-dihydro-2H-pyrrole-3-carboxamide?
The canonical SMILES for (3S)-5-(2,6-difluorophenyl)-N-propyl-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-3,4-dihydro-2H-pyrrole-3-carboxamide is CCCNC(=O)[C@H]1CC(c2c(F)cccc2F)=NC1c1ccc(-c2ccc(OC(F)(F)F)cc2)cc1.
What is the InChIKey of (3S)-5-(2,6-difluorophenyl)-N-propyl-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-3,4-dihydro-2H-pyrrole-3-carboxamide?
The InChIKey is RWVZQNISSXDTEY-JINQPTGOSA-N. The full InChI is InChI=1S/C27H23F5N2O2/c1-2-14-33-26(35)20-15-23(24-21(28)4-3-5-22(24)29)34-25(20)18-8-6-16(7-9-18)17-10-12-19(13-11-17)36-27(30,31)32/h3-13,20,25H,2,14-15H2,1H3,(H,33,35)/t20-,25?/m0/s1.
What are the key properties of (3S)-5-(2,6-difluorophenyl)-N-propyl-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-3,4-dihydro-2H-pyrrole-3-carboxamide?
(3S)-5-(2,6-difluorophenyl)-N-propyl-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-3,4-dihydro-2H-pyrrole-3-carboxamide has a molecular weight of 502.48 g/mol, XLogP of 6.61, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-5-(2,6-difluorophenyl)-N-propyl-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-3,4-dihydro-2H-pyrrole-3-carboxamide is sourced from PubChem (CID 58594292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).