4-fluoro-N-[[(3S,4R)-4-(3-methoxyphenyl)-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]methyl]-N-(2-methylpropyl)benzamide

C31H34F4N2O2 — CID 129428861

IUPAC4-fluoro-N-[[(3S,4R)-4-(3-methoxyphenyl)-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]methyl]-N-(2-methylpropyl)benzamide
SMILESCOc1cccc([C@@H]2CN(Cc3ccccc3C(F)(F)F)C[C@H]2CN(CC(C)C)C(=O)c2ccc(F)cc2)c1
InChIInChI=1S/C31H34F4N2O2/c1-21(2)16-37(30(38)22-11-13-26(32)14-12-22)19-25-18-36(17-24-7-4-5-10-29(24)31(33,34)35)20-28(25)23-8-6-9-27(15-23)39-3/h4-15,21,25,28H,16-20H2,1-3H3/t25-,28-/m0/s1
InChIKeyWAVLQOGKLZLFIK-LSYYVWMOSA-N
MW542.62 g/mol
LogP6.87
Rot. Bonds9

About 4-fluoro-N-[[(3S,4R)-4-(3-methoxyphenyl)-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]methyl]-N-(2-methylpropyl)benzamide

4-fluoro-N-[[(3S,4R)-4-(3-methoxyphenyl)-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]methyl]-N-(2-methylpropyl)benzamide (PubChem CID 129428861) has the molecular formula C31H34F4N2O2 and a molecular weight of 542.62 g/mol. Its IUPAC name is 4-fluoro-N-[[(3S,4R)-4-(3-methoxyphenyl)-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]methyl]-N-(2-methylpropyl)benzamide.

Molecular Properties

Compound Name4-fluoro-N-[[(3S,4R)-4-(3-methoxyphenyl)-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]methyl]-N-(2-methylpropyl)benzamide
PubChem CID129428861
Molecular FormulaC31H34F4N2O2
Molecular Weight542.62 g/mol
Exact Mass542.26
IUPAC Name4-fluoro-N-[[(3S,4R)-4-(3-methoxyphenyl)-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]methyl]-N-(2-methylpropyl)benzamide
SMILESCOc1cccc([C@@H]2CN(Cc3ccccc3C(F)(F)F)C[C@H]2CN(CC(C)C)C(=O)c2ccc(F)cc2)c1
InChIInChI=1S/C31H34F4N2O2/c1-21(2)16-37(30(38)22-11-13-26(32)14-12-22)19-25-18-36(17-24-7-4-5-10-29(24)31(33,34)35)20-28(25)23-8-6-9-27(15-23)39-3/h4-15,21,25,28H,16-20H2,1-3H3/t25-,28-/m0/s1
InChIKeyWAVLQOGKLZLFIK-LSYYVWMOSA-N
XLogP6.87
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.62
LogP ≤ 56.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[[(3S,4R)-4-(3-methoxyphenyl)-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]methyl]-N-(2-methylpropyl)benzamide?
The IUPAC name of 4-fluoro-N-[[(3S,4R)-4-(3-methoxyphenyl)-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]methyl]-N-(2-methylpropyl)benzamide (CID 129428861) is 4-fluoro-N-[[(3S,4R)-4-(3-methoxyphenyl)-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]methyl]-N-(2-methylpropyl)benzamide.
What is the SMILES notation for 4-fluoro-N-[[(3S,4R)-4-(3-methoxyphenyl)-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]methyl]-N-(2-methylpropyl)benzamide?
The canonical SMILES for 4-fluoro-N-[[(3S,4R)-4-(3-methoxyphenyl)-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]methyl]-N-(2-methylpropyl)benzamide is COc1cccc([C@@H]2CN(Cc3ccccc3C(F)(F)F)C[C@H]2CN(CC(C)C)C(=O)c2ccc(F)cc2)c1.
What is the InChIKey of 4-fluoro-N-[[(3S,4R)-4-(3-methoxyphenyl)-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]methyl]-N-(2-methylpropyl)benzamide?
The InChIKey is WAVLQOGKLZLFIK-LSYYVWMOSA-N. The full InChI is InChI=1S/C31H34F4N2O2/c1-21(2)16-37(30(38)22-11-13-26(32)14-12-22)19-25-18-36(17-24-7-4-5-10-29(24)31(33,34)35)20-28(25)23-8-6-9-27(15-23)39-3/h4-15,21,25,28H,16-20H2,1-3H3/t25-,28-/m0/s1.
What are the key properties of 4-fluoro-N-[[(3S,4R)-4-(3-methoxyphenyl)-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]methyl]-N-(2-methylpropyl)benzamide?
4-fluoro-N-[[(3S,4R)-4-(3-methoxyphenyl)-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]methyl]-N-(2-methylpropyl)benzamide has a molecular weight of 542.62 g/mol, XLogP of 6.87, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[[(3S,4R)-4-(3-methoxyphenyl)-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]methyl]-N-(2-methylpropyl)benzamide is sourced from PubChem (CID 129428861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).