[(3S)-5-(2,6-difluorophenyl)-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-3,4-dihydro-2H-pyrrol-3-yl]-piperidin-1-ylmethanone

C29H25F5N2O2 — CID 58594390

IUPAC[(3S)-5-(2,6-difluorophenyl)-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-3,4-dihydro-2H-pyrrol-3-yl]-piperidin-1-ylmethanone
SMILESO=C([C@H]1CC(c2c(F)cccc2F)=NC1c1ccc(-c2ccc(OC(F)(F)F)cc2)cc1)N1CCCCC1
InChIInChI=1S/C29H25F5N2O2/c30-23-5-4-6-24(31)26(23)25-17-22(28(37)36-15-2-1-3-16-36)27(35-25)20-9-7-18(8-10-20)19-11-13-21(14-12-19)38-29(32,33)34/h4-14,22,27H,1-3,15-17H2/t22-,27?/m0/s1
InChIKeyCRCNFJRELSYKKF-YMQLSTQVSA-N
MW528.52 g/mol
LogP7.09
Rot. Bonds5

About [(3S)-5-(2,6-difluorophenyl)-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-3,4-dihydro-2H-pyrrol-3-yl]-piperidin-1-ylmethanone

[(3S)-5-(2,6-difluorophenyl)-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-3,4-dihydro-2H-pyrrol-3-yl]-piperidin-1-ylmethanone (PubChem CID 58594390) has the molecular formula C29H25F5N2O2 and a molecular weight of 528.52 g/mol. Its IUPAC name is [(3S)-5-(2,6-difluorophenyl)-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-3,4-dihydro-2H-pyrrol-3-yl]-piperidin-1-ylmethanone.

Molecular Properties

Compound Name[(3S)-5-(2,6-difluorophenyl)-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-3,4-dihydro-2H-pyrrol-3-yl]-piperidin-1-ylmethanone
PubChem CID58594390
Molecular FormulaC29H25F5N2O2
Molecular Weight528.52 g/mol
Exact Mass528.18
IUPAC Name[(3S)-5-(2,6-difluorophenyl)-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-3,4-dihydro-2H-pyrrol-3-yl]-piperidin-1-ylmethanone
SMILESO=C([C@H]1CC(c2c(F)cccc2F)=NC1c1ccc(-c2ccc(OC(F)(F)F)cc2)cc1)N1CCCCC1
InChIInChI=1S/C29H25F5N2O2/c30-23-5-4-6-24(31)26(23)25-17-22(28(37)36-15-2-1-3-16-36)27(35-25)20-9-7-18(8-10-20)19-11-13-21(14-12-19)38-29(32,33)34/h4-14,22,27H,1-3,15-17H2/t22-,27?/m0/s1
InChIKeyCRCNFJRELSYKKF-YMQLSTQVSA-N
XLogP7.09
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.52
LogP ≤ 57.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [(3S)-5-(2,6-difluorophenyl)-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-3,4-dihydro-2H-pyrrol-3-yl]-piperidin-1-ylmethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[1-(3,3-Diphenyl-propyl)-piperidin-4-yl]-N-ethyl-2-(4-trifluoromethoxy-phenyl)-acetamide
CID 44392142
N-[1-(3,3-Diphenyl-propyl)-piperidin-4-yl]-N-methyl-2-(4-trifluoromethoxy-phenyl)-acetamide
CID 44392117
N-Allyl-N-[1-(3,3-diphenyl-propyl)-piperidin-4-yl]-2-(4-trifluoromethoxy-phenyl)-acetamide
CID 44392162
N-[2-(1-benzylpiperidin-4-yl)ethyl]-2-fluoro-4-[4-(trifluoromethoxy)phenyl]benzamide
CID 160449038
(3R,3aS,7R,7aS)-2-benzyl-3-[2-fluoro-4-(4-methoxyphenyl)phenyl]-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one
CID 16746490
2-benzyl-3-[2-fluoro-4-(4-methoxyphenyl)phenyl]-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one
CID 24868040
3-Acetyl4-(4'-trifluoromethoxy-4-biphenylyl)-2-(2,6-difluorophenyl)-4,5-dihydro-3h-imidazole
CID 22612687
1-[2-(2,6-Difluorophenyl)-4-[4-[4-(trifluoromethoxy)phenyl]phenyl]-4,5-dihydroimidazol-1-yl]ethanone
CID 22612689
methyl 5-(2,6-difluorophenyl)-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-3,4-dihydro-2H-pyrrole-3-carboxylate
CID 23596521
(3,5-Difluoro-4'-trifluoromethoxy-biphenyl-4-yl)-(4-pyrrolidin-1-yl-piperidin-1-yl)-methanone
CID 57580542
3-phenylpropyl (3S)-5-(2,6-difluorophenyl)-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-3,4-dihydro-2H-pyrrole-3-carboxylate
CID 58594291
(3S)-5-(2,6-difluorophenyl)-N-propyl-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-3,4-dihydro-2H-pyrrole-3-carboxamide
CID 58594292

Frequently Asked Questions

What is the IUPAC name of [(3S)-5-(2,6-difluorophenyl)-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-3,4-dihydro-2H-pyrrol-3-yl]-piperidin-1-ylmethanone?
The IUPAC name of [(3S)-5-(2,6-difluorophenyl)-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-3,4-dihydro-2H-pyrrol-3-yl]-piperidin-1-ylmethanone (CID 58594390) is [(3S)-5-(2,6-difluorophenyl)-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-3,4-dihydro-2H-pyrrol-3-yl]-piperidin-1-ylmethanone.
What is the SMILES notation for [(3S)-5-(2,6-difluorophenyl)-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-3,4-dihydro-2H-pyrrol-3-yl]-piperidin-1-ylmethanone?
The canonical SMILES for [(3S)-5-(2,6-difluorophenyl)-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-3,4-dihydro-2H-pyrrol-3-yl]-piperidin-1-ylmethanone is O=C([C@H]1CC(c2c(F)cccc2F)=NC1c1ccc(-c2ccc(OC(F)(F)F)cc2)cc1)N1CCCCC1.
What is the InChIKey of [(3S)-5-(2,6-difluorophenyl)-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-3,4-dihydro-2H-pyrrol-3-yl]-piperidin-1-ylmethanone?
The InChIKey is CRCNFJRELSYKKF-YMQLSTQVSA-N. The full InChI is InChI=1S/C29H25F5N2O2/c30-23-5-4-6-24(31)26(23)25-17-22(28(37)36-15-2-1-3-16-36)27(35-25)20-9-7-18(8-10-20)19-11-13-21(14-12-19)38-29(32,33)34/h4-14,22,27H,1-3,15-17H2/t22-,27?/m0/s1.
What are the key properties of [(3S)-5-(2,6-difluorophenyl)-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-3,4-dihydro-2H-pyrrol-3-yl]-piperidin-1-ylmethanone?
[(3S)-5-(2,6-difluorophenyl)-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-3,4-dihydro-2H-pyrrol-3-yl]-piperidin-1-ylmethanone has a molecular weight of 528.52 g/mol, XLogP of 7.09, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-5-(2,6-difluorophenyl)-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-3,4-dihydro-2H-pyrrol-3-yl]-piperidin-1-ylmethanone is sourced from PubChem (CID 58594390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).