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

C34H37F5N2O2 — CID 58594348

IUPAC(3S)-5-(2,6-difluorophenyl)-N,N-dipentyl-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-3,4-dihydro-2H-pyrrole-3-carboxamide
SMILESCCCCCN(CCCCC)C(=O)[C@H]1CC(c2c(F)cccc2F)=NC1c1ccc(-c2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C34H37F5N2O2/c1-3-5-7-20-41(21-8-6-4-2)33(42)27-22-30(31-28(35)10-9-11-29(31)36)40-32(27)25-14-12-23(13-15-25)24-16-18-26(19-17-24)43-34(37,38)39/h9-19,27,32H,3-8,20-22H2,1-2H3/t27-,32?/m0/s1
InChIKeyNKUYDSLCVUVAJP-BSXJZHEVSA-N
MW600.67 g/mol
LogP9.29
Rot. Bonds13

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

(3S)-5-(2,6-difluorophenyl)-N,N-dipentyl-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-3,4-dihydro-2H-pyrrole-3-carboxamide (PubChem CID 58594348) has the molecular formula C34H37F5N2O2 and a molecular weight of 600.67 g/mol. Its IUPAC name is (3S)-5-(2,6-difluorophenyl)-N,N-dipentyl-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-3,4-dihydro-2H-pyrrole-3-carboxamide.

Molecular Properties

Compound Name(3S)-5-(2,6-difluorophenyl)-N,N-dipentyl-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-3,4-dihydro-2H-pyrrole-3-carboxamide
PubChem CID58594348
Molecular FormulaC34H37F5N2O2
Molecular Weight600.67 g/mol
Exact Mass600.28
IUPAC Name(3S)-5-(2,6-difluorophenyl)-N,N-dipentyl-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-3,4-dihydro-2H-pyrrole-3-carboxamide
SMILESCCCCCN(CCCCC)C(=O)[C@H]1CC(c2c(F)cccc2F)=NC1c1ccc(-c2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C34H37F5N2O2/c1-3-5-7-20-41(21-8-6-4-2)33(42)27-22-30(31-28(35)10-9-11-29(31)36)40-32(27)25-14-12-23(13-15-25)24-16-18-26(19-17-24)43-34(37,38)39/h9-19,27,32H,3-8,20-22H2,1-2H3/t27-,32?/m0/s1
InChIKeyNKUYDSLCVUVAJP-BSXJZHEVSA-N
XLogP9.29
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.67
LogP ≤ 59.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-Allyl-N-[1-(3,3-diphenyl-propyl)-piperidin-4-yl]-2-(4-trifluoromethoxy-phenyl)-acetamide
CID 44392162
(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
N-[(4-Fluorophenyl)methyl]-N-{[4-(4-methoxyphenyl)-1-{[4-(trifluoromethyl)phenyl]methyl}pyrrolidin-3-YL]methyl}acetamide
CID 46063119
5-(2,6-difluorophenyl)-3-methyl-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-3,4-dihydro-2H-pyrrole
CID 10173464
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-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
propyl (3S)-5-(2,6-difluorophenyl)-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-3,4-dihydro-2H-pyrrole-3-carboxylate
CID 58594293
propan-2-yl (3S)-5-(2,6-difluorophenyl)-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-3,4-dihydro-2H-pyrrole-3-carboxylate
CID 58594294

Frequently Asked Questions

What is the IUPAC name of (3S)-5-(2,6-difluorophenyl)-N,N-dipentyl-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-3,4-dihydro-2H-pyrrole-3-carboxamide?
The IUPAC name of (3S)-5-(2,6-difluorophenyl)-N,N-dipentyl-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-3,4-dihydro-2H-pyrrole-3-carboxamide (CID 58594348) is (3S)-5-(2,6-difluorophenyl)-N,N-dipentyl-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,N-dipentyl-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-3,4-dihydro-2H-pyrrole-3-carboxamide?
The canonical SMILES for (3S)-5-(2,6-difluorophenyl)-N,N-dipentyl-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-3,4-dihydro-2H-pyrrole-3-carboxamide is CCCCCN(CCCCC)C(=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,N-dipentyl-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-3,4-dihydro-2H-pyrrole-3-carboxamide?
The InChIKey is NKUYDSLCVUVAJP-BSXJZHEVSA-N. The full InChI is InChI=1S/C34H37F5N2O2/c1-3-5-7-20-41(21-8-6-4-2)33(42)27-22-30(31-28(35)10-9-11-29(31)36)40-32(27)25-14-12-23(13-15-25)24-16-18-26(19-17-24)43-34(37,38)39/h9-19,27,32H,3-8,20-22H2,1-2H3/t27-,32?/m0/s1.
What are the key properties of (3S)-5-(2,6-difluorophenyl)-N,N-dipentyl-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-3,4-dihydro-2H-pyrrole-3-carboxamide?
(3S)-5-(2,6-difluorophenyl)-N,N-dipentyl-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-3,4-dihydro-2H-pyrrole-3-carboxamide has a molecular weight of 600.67 g/mol, XLogP of 9.29, 13 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)-N,N-dipentyl-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-3,4-dihydro-2H-pyrrole-3-carboxamide is sourced from PubChem (CID 58594348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).