4-fluoro-N-[[(3S,4S)-4-phenyl-1-(thiophen-2-ylmethyl)pyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide

C26H29FN2OS — CID 92992519

IUPAC4-fluoro-N-[[(3S,4S)-4-phenyl-1-(thiophen-2-ylmethyl)pyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide
SMILESCC(C)N(C[C@@H]1CN(Cc2cccs2)C[C@@H]1c1ccccc1)C(=O)c1ccc(F)cc1
InChIInChI=1S/C26H29FN2OS/c1-19(2)29(26(30)21-10-12-23(27)13-11-21)16-22-15-28(17-24-9-6-14-31-24)18-25(22)20-7-4-3-5-8-20/h3-14,19,22,25H,15-18H2,1-2H3/t22-,25+/m0/s1
InChIKeyRJNAEEVBEKVLCJ-WIOPSUGQSA-N
MW436.60 g/mol
LogP5.65
Rot. Bonds7

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

4-fluoro-N-[[(3S,4S)-4-phenyl-1-(thiophen-2-ylmethyl)pyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide (PubChem CID 92992519) has the molecular formula C26H29FN2OS and a molecular weight of 436.60 g/mol. Its IUPAC name is 4-fluoro-N-[[(3S,4S)-4-phenyl-1-(thiophen-2-ylmethyl)pyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide.

Molecular Properties

Compound Name4-fluoro-N-[[(3S,4S)-4-phenyl-1-(thiophen-2-ylmethyl)pyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide
PubChem CID92992519
Molecular FormulaC26H29FN2OS
Molecular Weight436.60 g/mol
Exact Mass436.20
IUPAC Name4-fluoro-N-[[(3S,4S)-4-phenyl-1-(thiophen-2-ylmethyl)pyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide
SMILESCC(C)N(C[C@@H]1CN(Cc2cccs2)C[C@@H]1c1ccccc1)C(=O)c1ccc(F)cc1
InChIInChI=1S/C26H29FN2OS/c1-19(2)29(26(30)21-10-12-23(27)13-11-21)16-22-15-28(17-24-9-6-14-31-24)18-25(22)20-7-4-3-5-8-20/h3-14,19,22,25H,15-18H2,1-2H3/t22-,25+/m0/s1
InChIKeyRJNAEEVBEKVLCJ-WIOPSUGQSA-N
XLogP5.65
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.60
LogP ≤ 55.65
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,4S)-4-phenyl-1-(thiophen-2-ylmethyl)pyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide?
The IUPAC name of 4-fluoro-N-[[(3S,4S)-4-phenyl-1-(thiophen-2-ylmethyl)pyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide (CID 92992519) is 4-fluoro-N-[[(3S,4S)-4-phenyl-1-(thiophen-2-ylmethyl)pyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide.
What is the SMILES notation for 4-fluoro-N-[[(3S,4S)-4-phenyl-1-(thiophen-2-ylmethyl)pyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide?
The canonical SMILES for 4-fluoro-N-[[(3S,4S)-4-phenyl-1-(thiophen-2-ylmethyl)pyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide is CC(C)N(C[C@@H]1CN(Cc2cccs2)C[C@@H]1c1ccccc1)C(=O)c1ccc(F)cc1.
What is the InChIKey of 4-fluoro-N-[[(3S,4S)-4-phenyl-1-(thiophen-2-ylmethyl)pyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide?
The InChIKey is RJNAEEVBEKVLCJ-WIOPSUGQSA-N. The full InChI is InChI=1S/C26H29FN2OS/c1-19(2)29(26(30)21-10-12-23(27)13-11-21)16-22-15-28(17-24-9-6-14-31-24)18-25(22)20-7-4-3-5-8-20/h3-14,19,22,25H,15-18H2,1-2H3/t22-,25+/m0/s1.
What are the key properties of 4-fluoro-N-[[(3S,4S)-4-phenyl-1-(thiophen-2-ylmethyl)pyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide?
4-fluoro-N-[[(3S,4S)-4-phenyl-1-(thiophen-2-ylmethyl)pyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide has a molecular weight of 436.60 g/mol, XLogP of 5.65, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[[(3S,4S)-4-phenyl-1-(thiophen-2-ylmethyl)pyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide is sourced from PubChem (CID 92992519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).