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

C28H30F4N2OS — CID 92992610

IUPAC4-fluoro-N-(2-methylpropyl)-N-[[(3S,4S)-1-(thiophen-2-ylmethyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]benzamide
SMILESCC(C)CN(C[C@@H]1CN(Cc2cccs2)C[C@@H]1c1cccc(C(F)(F)F)c1)C(=O)c1ccc(F)cc1
InChIInChI=1S/C28H30F4N2OS/c1-19(2)14-34(27(35)20-8-10-24(29)11-9-20)16-22-15-33(17-25-7-4-12-36-25)18-26(22)21-5-3-6-23(13-21)28(30,31)32/h3-13,19,22,26H,14-18H2,1-2H3/t22-,26+/m0/s1
InChIKeyXKMMYWSSKCSTQC-BKMJKUGQSA-N
MW518.62 g/mol
LogP6.92
Rot. Bonds8

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

4-fluoro-N-(2-methylpropyl)-N-[[(3S,4S)-1-(thiophen-2-ylmethyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]benzamide (PubChem CID 92992610) has the molecular formula C28H30F4N2OS and a molecular weight of 518.62 g/mol. Its IUPAC name is 4-fluoro-N-(2-methylpropyl)-N-[[(3S,4S)-1-(thiophen-2-ylmethyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]benzamide.

Molecular Properties

Compound Name4-fluoro-N-(2-methylpropyl)-N-[[(3S,4S)-1-(thiophen-2-ylmethyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]benzamide
PubChem CID92992610
Molecular FormulaC28H30F4N2OS
Molecular Weight518.62 g/mol
Exact Mass518.20
IUPAC Name4-fluoro-N-(2-methylpropyl)-N-[[(3S,4S)-1-(thiophen-2-ylmethyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]benzamide
SMILESCC(C)CN(C[C@@H]1CN(Cc2cccs2)C[C@@H]1c1cccc(C(F)(F)F)c1)C(=O)c1ccc(F)cc1
InChIInChI=1S/C28H30F4N2OS/c1-19(2)14-34(27(35)20-8-10-24(29)11-9-20)16-22-15-33(17-25-7-4-12-36-25)18-26(22)21-5-3-6-23(13-21)28(30,31)32/h3-13,19,22,26H,14-18H2,1-2H3/t22-,26+/m0/s1
InChIKeyXKMMYWSSKCSTQC-BKMJKUGQSA-N
XLogP6.92
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.62
LogP ≤ 56.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-(2-methylpropyl)-N-[[(3S,4S)-1-(thiophen-2-ylmethyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]benzamide?
The IUPAC name of 4-fluoro-N-(2-methylpropyl)-N-[[(3S,4S)-1-(thiophen-2-ylmethyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]benzamide (CID 92992610) is 4-fluoro-N-(2-methylpropyl)-N-[[(3S,4S)-1-(thiophen-2-ylmethyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]benzamide.
What is the SMILES notation for 4-fluoro-N-(2-methylpropyl)-N-[[(3S,4S)-1-(thiophen-2-ylmethyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]benzamide?
The canonical SMILES for 4-fluoro-N-(2-methylpropyl)-N-[[(3S,4S)-1-(thiophen-2-ylmethyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]benzamide is CC(C)CN(C[C@@H]1CN(Cc2cccs2)C[C@@H]1c1cccc(C(F)(F)F)c1)C(=O)c1ccc(F)cc1.
What is the InChIKey of 4-fluoro-N-(2-methylpropyl)-N-[[(3S,4S)-1-(thiophen-2-ylmethyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]benzamide?
The InChIKey is XKMMYWSSKCSTQC-BKMJKUGQSA-N. The full InChI is InChI=1S/C28H30F4N2OS/c1-19(2)14-34(27(35)20-8-10-24(29)11-9-20)16-22-15-33(17-25-7-4-12-36-25)18-26(22)21-5-3-6-23(13-21)28(30,31)32/h3-13,19,22,26H,14-18H2,1-2H3/t22-,26+/m0/s1.
What are the key properties of 4-fluoro-N-(2-methylpropyl)-N-[[(3S,4S)-1-(thiophen-2-ylmethyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]benzamide?
4-fluoro-N-(2-methylpropyl)-N-[[(3S,4S)-1-(thiophen-2-ylmethyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]benzamide has a molecular weight of 518.62 g/mol, XLogP of 6.92, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-(2-methylpropyl)-N-[[(3S,4S)-1-(thiophen-2-ylmethyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]benzamide is sourced from PubChem (CID 92992610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).