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

C26H28F2N2OS — CID 92992567

IUPAC4-fluoro-N-[[(3R,4S)-4-(4-fluorophenyl)-1-(thiophen-3-ylmethyl)pyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide
SMILESCC(C)N(C[C@H]1CN(Cc2ccsc2)C[C@@H]1c1ccc(F)cc1)C(=O)c1ccc(F)cc1
InChIInChI=1S/C26H28F2N2OS/c1-18(2)30(26(31)21-5-9-24(28)10-6-21)15-22-14-29(13-19-11-12-32-17-19)16-25(22)20-3-7-23(27)8-4-20/h3-12,17-18,22,25H,13-16H2,1-2H3/t22-,25-/m1/s1
InChIKeyASIUWBFGNSGBDU-RCZVLFRGSA-N
MW454.59 g/mol
LogP5.79
Rot. Bonds7

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

4-fluoro-N-[[(3R,4S)-4-(4-fluorophenyl)-1-(thiophen-3-ylmethyl)pyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide (PubChem CID 92992567) has the molecular formula C26H28F2N2OS and a molecular weight of 454.59 g/mol. Its IUPAC name is 4-fluoro-N-[[(3R,4S)-4-(4-fluorophenyl)-1-(thiophen-3-ylmethyl)pyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide.

Molecular Properties

Compound Name4-fluoro-N-[[(3R,4S)-4-(4-fluorophenyl)-1-(thiophen-3-ylmethyl)pyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide
PubChem CID92992567
Molecular FormulaC26H28F2N2OS
Molecular Weight454.59 g/mol
Exact Mass454.19
IUPAC Name4-fluoro-N-[[(3R,4S)-4-(4-fluorophenyl)-1-(thiophen-3-ylmethyl)pyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide
SMILESCC(C)N(C[C@H]1CN(Cc2ccsc2)C[C@@H]1c1ccc(F)cc1)C(=O)c1ccc(F)cc1
InChIInChI=1S/C26H28F2N2OS/c1-18(2)30(26(31)21-5-9-24(28)10-6-21)15-22-14-29(13-19-11-12-32-17-19)16-25(22)20-3-7-23(27)8-4-20/h3-12,17-18,22,25H,13-16H2,1-2H3/t22-,25-/m1/s1
InChIKeyASIUWBFGNSGBDU-RCZVLFRGSA-N
XLogP5.79
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.59
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[[(3R,4S)-4-(4-fluorophenyl)-1-(thiophen-3-ylmethyl)pyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide?
The IUPAC name of 4-fluoro-N-[[(3R,4S)-4-(4-fluorophenyl)-1-(thiophen-3-ylmethyl)pyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide (CID 92992567) is 4-fluoro-N-[[(3R,4S)-4-(4-fluorophenyl)-1-(thiophen-3-ylmethyl)pyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide.
What is the SMILES notation for 4-fluoro-N-[[(3R,4S)-4-(4-fluorophenyl)-1-(thiophen-3-ylmethyl)pyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide?
The canonical SMILES for 4-fluoro-N-[[(3R,4S)-4-(4-fluorophenyl)-1-(thiophen-3-ylmethyl)pyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide is CC(C)N(C[C@H]1CN(Cc2ccsc2)C[C@@H]1c1ccc(F)cc1)C(=O)c1ccc(F)cc1.
What is the InChIKey of 4-fluoro-N-[[(3R,4S)-4-(4-fluorophenyl)-1-(thiophen-3-ylmethyl)pyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide?
The InChIKey is ASIUWBFGNSGBDU-RCZVLFRGSA-N. The full InChI is InChI=1S/C26H28F2N2OS/c1-18(2)30(26(31)21-5-9-24(28)10-6-21)15-22-14-29(13-19-11-12-32-17-19)16-25(22)20-3-7-23(27)8-4-20/h3-12,17-18,22,25H,13-16H2,1-2H3/t22-,25-/m1/s1.
What are the key properties of 4-fluoro-N-[[(3R,4S)-4-(4-fluorophenyl)-1-(thiophen-3-ylmethyl)pyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide?
4-fluoro-N-[[(3R,4S)-4-(4-fluorophenyl)-1-(thiophen-3-ylmethyl)pyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide has a molecular weight of 454.59 g/mol, XLogP of 5.79, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[[(3R,4S)-4-(4-fluorophenyl)-1-(thiophen-3-ylmethyl)pyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide is sourced from PubChem (CID 92992567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).