N-[[(3S,4R)-1-[(3,4-difluorophenyl)methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]-4-fluoro-N-propan-2-ylbenzamide

C29H28F6N2O — CID 129422722

IUPACN-[[(3S,4R)-1-[(3,4-difluorophenyl)methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]-4-fluoro-N-propan-2-ylbenzamide
SMILESCC(C)N(C[C@@H]1CN(Cc2ccc(F)c(F)c2)C[C@H]1c1cccc(C(F)(F)F)c1)C(=O)c1ccc(F)cc1
InChIInChI=1S/C29H28F6N2O/c1-18(2)37(28(38)20-7-9-24(30)10-8-20)16-22-15-36(14-19-6-11-26(31)27(32)12-19)17-25(22)21-4-3-5-23(13-21)29(33,34)35/h3-13,18,22,25H,14-17H2,1-2H3/t22-,25-/m0/s1
InChIKeyGPYPMTXZOSLUGD-DHLKQENFSA-N
MW534.54 g/mol
LogP6.89
Rot. Bonds7

About N-[[(3S,4R)-1-[(3,4-difluorophenyl)methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]-4-fluoro-N-propan-2-ylbenzamide

N-[[(3S,4R)-1-[(3,4-difluorophenyl)methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]-4-fluoro-N-propan-2-ylbenzamide (PubChem CID 129422722) has the molecular formula C29H28F6N2O and a molecular weight of 534.54 g/mol. Its IUPAC name is N-[[(3S,4R)-1-[(3,4-difluorophenyl)methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]-4-fluoro-N-propan-2-ylbenzamide.

Molecular Properties

Compound NameN-[[(3S,4R)-1-[(3,4-difluorophenyl)methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]-4-fluoro-N-propan-2-ylbenzamide
PubChem CID129422722
Molecular FormulaC29H28F6N2O
Molecular Weight534.54 g/mol
Exact Mass534.21
IUPAC NameN-[[(3S,4R)-1-[(3,4-difluorophenyl)methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]-4-fluoro-N-propan-2-ylbenzamide
SMILESCC(C)N(C[C@@H]1CN(Cc2ccc(F)c(F)c2)C[C@H]1c1cccc(C(F)(F)F)c1)C(=O)c1ccc(F)cc1
InChIInChI=1S/C29H28F6N2O/c1-18(2)37(28(38)20-7-9-24(30)10-8-20)16-22-15-36(14-19-6-11-26(31)27(32)12-19)17-25(22)21-4-3-5-23(13-21)29(33,34)35/h3-13,18,22,25H,14-17H2,1-2H3/t22-,25-/m0/s1
InChIKeyGPYPMTXZOSLUGD-DHLKQENFSA-N
XLogP6.89
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.54
LogP ≤ 56.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[[(3S,4R)-1-[(3,4-difluorophenyl)methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]-4-fluoro-N-propan-2-ylbenzamide?
The IUPAC name of N-[[(3S,4R)-1-[(3,4-difluorophenyl)methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]-4-fluoro-N-propan-2-ylbenzamide (CID 129422722) is N-[[(3S,4R)-1-[(3,4-difluorophenyl)methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]-4-fluoro-N-propan-2-ylbenzamide.
What is the SMILES notation for N-[[(3S,4R)-1-[(3,4-difluorophenyl)methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]-4-fluoro-N-propan-2-ylbenzamide?
The canonical SMILES for N-[[(3S,4R)-1-[(3,4-difluorophenyl)methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]-4-fluoro-N-propan-2-ylbenzamide is CC(C)N(C[C@@H]1CN(Cc2ccc(F)c(F)c2)C[C@H]1c1cccc(C(F)(F)F)c1)C(=O)c1ccc(F)cc1.
What is the InChIKey of N-[[(3S,4R)-1-[(3,4-difluorophenyl)methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]-4-fluoro-N-propan-2-ylbenzamide?
The InChIKey is GPYPMTXZOSLUGD-DHLKQENFSA-N. The full InChI is InChI=1S/C29H28F6N2O/c1-18(2)37(28(38)20-7-9-24(30)10-8-20)16-22-15-36(14-19-6-11-26(31)27(32)12-19)17-25(22)21-4-3-5-23(13-21)29(33,34)35/h3-13,18,22,25H,14-17H2,1-2H3/t22-,25-/m0/s1.
What are the key properties of N-[[(3S,4R)-1-[(3,4-difluorophenyl)methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]-4-fluoro-N-propan-2-ylbenzamide?
N-[[(3S,4R)-1-[(3,4-difluorophenyl)methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]-4-fluoro-N-propan-2-ylbenzamide has a molecular weight of 534.54 g/mol, XLogP of 6.89, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S,4R)-1-[(3,4-difluorophenyl)methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]-4-fluoro-N-propan-2-ylbenzamide is sourced from PubChem (CID 129422722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).