3-chloro-N-[[(3S,4S)-4-(4-methoxyphenyl)-1-[2-(oxan-4-yl)ethyl]pyrrolidin-3-yl]methyl]benzamide

C26H33ClN2O3 — CID 54582015

IUPAC3-chloro-N-[[(3S,4S)-4-(4-methoxyphenyl)-1-[2-(oxan-4-yl)ethyl]pyrrolidin-3-yl]methyl]benzamide
SMILESCOc1ccc([C@H]2CN(CCC3CCOCC3)C[C@@H]2CNC(=O)c2cccc(Cl)c2)cc1
InChIInChI=1S/C26H33ClN2O3/c1-31-24-7-5-20(6-8-24)25-18-29(12-9-19-10-13-32-14-11-19)17-22(25)16-28-26(30)21-3-2-4-23(27)15-21/h2-8,15,19,22,25H,9-14,16-18H2,1H3,(H,28,30)/t22-,25+/m0/s1
InChIKeyYVRYKIJSSLIOEB-WIOPSUGQSA-N
MW457.01 g/mol
LogP4.61
Rot. Bonds8

About 3-chloro-N-[[(3S,4S)-4-(4-methoxyphenyl)-1-[2-(oxan-4-yl)ethyl]pyrrolidin-3-yl]methyl]benzamide

3-chloro-N-[[(3S,4S)-4-(4-methoxyphenyl)-1-[2-(oxan-4-yl)ethyl]pyrrolidin-3-yl]methyl]benzamide (PubChem CID 54582015) has the molecular formula C26H33ClN2O3 and a molecular weight of 457.01 g/mol. Its IUPAC name is 3-chloro-N-[[(3S,4S)-4-(4-methoxyphenyl)-1-[2-(oxan-4-yl)ethyl]pyrrolidin-3-yl]methyl]benzamide.

Molecular Properties

Compound Name3-chloro-N-[[(3S,4S)-4-(4-methoxyphenyl)-1-[2-(oxan-4-yl)ethyl]pyrrolidin-3-yl]methyl]benzamide
PubChem CID54582015
Molecular FormulaC26H33ClN2O3
Molecular Weight457.01 g/mol
Exact Mass456.22
IUPAC Name3-chloro-N-[[(3S,4S)-4-(4-methoxyphenyl)-1-[2-(oxan-4-yl)ethyl]pyrrolidin-3-yl]methyl]benzamide
SMILESCOc1ccc([C@H]2CN(CCC3CCOCC3)C[C@@H]2CNC(=O)c2cccc(Cl)c2)cc1
InChIInChI=1S/C26H33ClN2O3/c1-31-24-7-5-20(6-8-24)25-18-29(12-9-19-10-13-32-14-11-19)17-22(25)16-28-26(30)21-3-2-4-23(27)15-21/h2-8,15,19,22,25H,9-14,16-18H2,1H3,(H,28,30)/t22-,25+/m0/s1
InChIKeyYVRYKIJSSLIOEB-WIOPSUGQSA-N
XLogP4.61
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.01
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[[(3S,4S)-4-(4-methoxyphenyl)-1-[2-(oxan-4-yl)ethyl]pyrrolidin-3-yl]methyl]benzamide?
The IUPAC name of 3-chloro-N-[[(3S,4S)-4-(4-methoxyphenyl)-1-[2-(oxan-4-yl)ethyl]pyrrolidin-3-yl]methyl]benzamide (CID 54582015) is 3-chloro-N-[[(3S,4S)-4-(4-methoxyphenyl)-1-[2-(oxan-4-yl)ethyl]pyrrolidin-3-yl]methyl]benzamide.
What is the SMILES notation for 3-chloro-N-[[(3S,4S)-4-(4-methoxyphenyl)-1-[2-(oxan-4-yl)ethyl]pyrrolidin-3-yl]methyl]benzamide?
The canonical SMILES for 3-chloro-N-[[(3S,4S)-4-(4-methoxyphenyl)-1-[2-(oxan-4-yl)ethyl]pyrrolidin-3-yl]methyl]benzamide is COc1ccc([C@H]2CN(CCC3CCOCC3)C[C@@H]2CNC(=O)c2cccc(Cl)c2)cc1.
What is the InChIKey of 3-chloro-N-[[(3S,4S)-4-(4-methoxyphenyl)-1-[2-(oxan-4-yl)ethyl]pyrrolidin-3-yl]methyl]benzamide?
The InChIKey is YVRYKIJSSLIOEB-WIOPSUGQSA-N. The full InChI is InChI=1S/C26H33ClN2O3/c1-31-24-7-5-20(6-8-24)25-18-29(12-9-19-10-13-32-14-11-19)17-22(25)16-28-26(30)21-3-2-4-23(27)15-21/h2-8,15,19,22,25H,9-14,16-18H2,1H3,(H,28,30)/t22-,25+/m0/s1.
What are the key properties of 3-chloro-N-[[(3S,4S)-4-(4-methoxyphenyl)-1-[2-(oxan-4-yl)ethyl]pyrrolidin-3-yl]methyl]benzamide?
3-chloro-N-[[(3S,4S)-4-(4-methoxyphenyl)-1-[2-(oxan-4-yl)ethyl]pyrrolidin-3-yl]methyl]benzamide has a molecular weight of 457.01 g/mol, XLogP of 4.61, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[[(3S,4S)-4-(4-methoxyphenyl)-1-[2-(oxan-4-yl)ethyl]pyrrolidin-3-yl]methyl]benzamide is sourced from PubChem (CID 54582015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).