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

C30H29F7N2O — CID 129427147

IUPAC4-fluoro-N-propan-2-yl-N-[[(3S,4R)-4-[3-(trifluoromethyl)phenyl]-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]methyl]benzamide
SMILESCC(C)N(C[C@@H]1CN(Cc2cccc(C(F)(F)F)c2)C[C@H]1c1cccc(C(F)(F)F)c1)C(=O)c1ccc(F)cc1
InChIInChI=1S/C30H29F7N2O/c1-19(2)39(28(40)21-9-11-26(31)12-10-21)17-23-16-38(15-20-5-3-7-24(13-20)29(32,33)34)18-27(23)22-6-4-8-25(14-22)30(35,36)37/h3-14,19,23,27H,15-18H2,1-2H3/t23-,27-/m0/s1
InChIKeyYHXNOUXVXYQOQJ-HOFKKMOUSA-N
MW566.56 g/mol
LogP7.63
Rot. Bonds7

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

4-fluoro-N-propan-2-yl-N-[[(3S,4R)-4-[3-(trifluoromethyl)phenyl]-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]methyl]benzamide (PubChem CID 129427147) has the molecular formula C30H29F7N2O and a molecular weight of 566.56 g/mol. Its IUPAC name is 4-fluoro-N-propan-2-yl-N-[[(3S,4R)-4-[3-(trifluoromethyl)phenyl]-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]methyl]benzamide.

Molecular Properties

Compound Name4-fluoro-N-propan-2-yl-N-[[(3S,4R)-4-[3-(trifluoromethyl)phenyl]-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]methyl]benzamide
PubChem CID129427147
Molecular FormulaC30H29F7N2O
Molecular Weight566.56 g/mol
Exact Mass566.22
IUPAC Name4-fluoro-N-propan-2-yl-N-[[(3S,4R)-4-[3-(trifluoromethyl)phenyl]-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]methyl]benzamide
SMILESCC(C)N(C[C@@H]1CN(Cc2cccc(C(F)(F)F)c2)C[C@H]1c1cccc(C(F)(F)F)c1)C(=O)c1ccc(F)cc1
InChIInChI=1S/C30H29F7N2O/c1-19(2)39(28(40)21-9-11-26(31)12-10-21)17-23-16-38(15-20-5-3-7-24(13-20)29(32,33)34)18-27(23)22-6-4-8-25(14-22)30(35,36)37/h3-14,19,23,27H,15-18H2,1-2H3/t23-,27-/m0/s1
InChIKeyYHXNOUXVXYQOQJ-HOFKKMOUSA-N
XLogP7.63
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.56
LogP ≤ 57.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-propan-2-yl-N-[[(3S,4R)-4-[3-(trifluoromethyl)phenyl]-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]methyl]benzamide?
The IUPAC name of 4-fluoro-N-propan-2-yl-N-[[(3S,4R)-4-[3-(trifluoromethyl)phenyl]-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]methyl]benzamide (CID 129427147) is 4-fluoro-N-propan-2-yl-N-[[(3S,4R)-4-[3-(trifluoromethyl)phenyl]-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]methyl]benzamide.
What is the SMILES notation for 4-fluoro-N-propan-2-yl-N-[[(3S,4R)-4-[3-(trifluoromethyl)phenyl]-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]methyl]benzamide?
The canonical SMILES for 4-fluoro-N-propan-2-yl-N-[[(3S,4R)-4-[3-(trifluoromethyl)phenyl]-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]methyl]benzamide is CC(C)N(C[C@@H]1CN(Cc2cccc(C(F)(F)F)c2)C[C@H]1c1cccc(C(F)(F)F)c1)C(=O)c1ccc(F)cc1.
What is the InChIKey of 4-fluoro-N-propan-2-yl-N-[[(3S,4R)-4-[3-(trifluoromethyl)phenyl]-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]methyl]benzamide?
The InChIKey is YHXNOUXVXYQOQJ-HOFKKMOUSA-N. The full InChI is InChI=1S/C30H29F7N2O/c1-19(2)39(28(40)21-9-11-26(31)12-10-21)17-23-16-38(15-20-5-3-7-24(13-20)29(32,33)34)18-27(23)22-6-4-8-25(14-22)30(35,36)37/h3-14,19,23,27H,15-18H2,1-2H3/t23-,27-/m0/s1.
What are the key properties of 4-fluoro-N-propan-2-yl-N-[[(3S,4R)-4-[3-(trifluoromethyl)phenyl]-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]methyl]benzamide?
4-fluoro-N-propan-2-yl-N-[[(3S,4R)-4-[3-(trifluoromethyl)phenyl]-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]methyl]benzamide has a molecular weight of 566.56 g/mol, XLogP of 7.63, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-propan-2-yl-N-[[(3S,4R)-4-[3-(trifluoromethyl)phenyl]-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]methyl]benzamide is sourced from PubChem (CID 129427147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).