(3R,4S)-N-[2-(4-methoxyphenyl)ethyl]-1-methyl-4-[3-(piperidin-1-ylmethyl)phenyl]pyrrolidine-3-carboxamide

C27H37N3O2 — CID 129456832

IUPAC(3R,4S)-N-[2-(4-methoxyphenyl)ethyl]-1-methyl-4-[3-(piperidin-1-ylmethyl)phenyl]pyrrolidine-3-carboxamide
SMILESCOc1ccc(CCNC(=O)[C@H]2CN(C)C[C@@H]2c2cccc(CN3CCCCC3)c2)cc1
InChIInChI=1S/C27H37N3O2/c1-29-19-25(23-8-6-7-22(17-23)18-30-15-4-3-5-16-30)26(20-29)27(31)28-14-13-21-9-11-24(32-2)12-10-21/h6-12,17,25-26H,3-5,13-16,18-20H2,1-2H3,(H,28,31)/t25-,26+/m1/s1
InChIKeyNCVVLVPLSQZEEH-FTJBHMTQSA-N
MW435.61 g/mol
LogP3.69
Rot. Bonds8

About (3R,4S)-N-[2-(4-methoxyphenyl)ethyl]-1-methyl-4-[3-(piperidin-1-ylmethyl)phenyl]pyrrolidine-3-carboxamide

(3R,4S)-N-[2-(4-methoxyphenyl)ethyl]-1-methyl-4-[3-(piperidin-1-ylmethyl)phenyl]pyrrolidine-3-carboxamide (PubChem CID 129456832) has the molecular formula C27H37N3O2 and a molecular weight of 435.61 g/mol. Its IUPAC name is (3R,4S)-N-[2-(4-methoxyphenyl)ethyl]-1-methyl-4-[3-(piperidin-1-ylmethyl)phenyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R,4S)-N-[2-(4-methoxyphenyl)ethyl]-1-methyl-4-[3-(piperidin-1-ylmethyl)phenyl]pyrrolidine-3-carboxamide
PubChem CID129456832
Molecular FormulaC27H37N3O2
Molecular Weight435.61 g/mol
Exact Mass435.29
IUPAC Name(3R,4S)-N-[2-(4-methoxyphenyl)ethyl]-1-methyl-4-[3-(piperidin-1-ylmethyl)phenyl]pyrrolidine-3-carboxamide
SMILESCOc1ccc(CCNC(=O)[C@H]2CN(C)C[C@@H]2c2cccc(CN3CCCCC3)c2)cc1
InChIInChI=1S/C27H37N3O2/c1-29-19-25(23-8-6-7-22(17-23)18-30-15-4-3-5-16-30)26(20-29)27(31)28-14-13-21-9-11-24(32-2)12-10-21/h6-12,17,25-26H,3-5,13-16,18-20H2,1-2H3,(H,28,31)/t25-,26+/m1/s1
InChIKeyNCVVLVPLSQZEEH-FTJBHMTQSA-N
XLogP3.69
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.61
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[3-[(cyclopentylamino)methyl]phenyl]-N-[2-(4-methoxyphenyl)ethyl]-1-methylpyrrolidine-3-carboxamide
CID 110089005
N-[[3-[(3R,4S)-4-[2-(4-methoxyphenyl)ethylcarbamoyl]-1-methylpyrrolidin-3-yl]phenyl]methyl]pyridine-3-carboxamide
CID 129459378
(3S,4S)-4-[4-[(cyclopropanecarbonylamino)methyl]phenyl]-N-[2-(4-methoxyphenyl)ethyl]-1-methylpyrrolidine-3-carboxamide
CID 125022795
(3R,4S)-4-[4-(benzamidomethyl)phenyl]-N-[2-(4-methoxyphenyl)ethyl]-1-methylpyrrolidine-3-carboxamide
CID 124990587
1-[(3-methoxyphenyl)methyl]-N-(2-phenylethyl)piperidine-4-carboxamide
CID 1343442
trans-(1R,2R)-N-[2-(4-methoxyphenyl)ethyl]-2-phenylcyclopropane-1-carboxamide
CID 896868
(3S,5S)-1-benzyl-N-[2-(4-methoxyphenyl)ethyl]-5-(3-methylphenyl)piperidine-3-carboxamide
CID 92996208
N-[[4-[4-[2-(4-methoxyphenyl)ethylcarbamoyl]-1-methylpyrrolidin-3-yl]phenyl]methyl]pyridine-3-carboxamide
CID 110089023
N-[[3-(azepan-1-ylmethyl)phenyl]methyl]-1-[(3-methoxyphenyl)methyl]piperidine-4-carboxamide
CID 43917846
1-[(3,4-dichlorophenyl)methyl]-N-[2-(4-methoxyphenyl)ethyl]piperidine-3-carboxamide
CID 43921165
(3S,6S)-N-[2-(4-methoxyphenyl)ethyl]-1-[(3-methoxyphenyl)methyl]-6-phenylpiperidine-3-carboxamide
CID 92984850
(3S,5R)-1-(4-methoxybenzoyl)-5-phenyl-N-(2-phenylethyl)piperidine-3-carboxamide
CID 92994736

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-N-[2-(4-methoxyphenyl)ethyl]-1-methyl-4-[3-(piperidin-1-ylmethyl)phenyl]pyrrolidine-3-carboxamide?
The IUPAC name of (3R,4S)-N-[2-(4-methoxyphenyl)ethyl]-1-methyl-4-[3-(piperidin-1-ylmethyl)phenyl]pyrrolidine-3-carboxamide (CID 129456832) is (3R,4S)-N-[2-(4-methoxyphenyl)ethyl]-1-methyl-4-[3-(piperidin-1-ylmethyl)phenyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for (3R,4S)-N-[2-(4-methoxyphenyl)ethyl]-1-methyl-4-[3-(piperidin-1-ylmethyl)phenyl]pyrrolidine-3-carboxamide?
The canonical SMILES for (3R,4S)-N-[2-(4-methoxyphenyl)ethyl]-1-methyl-4-[3-(piperidin-1-ylmethyl)phenyl]pyrrolidine-3-carboxamide is COc1ccc(CCNC(=O)[C@H]2CN(C)C[C@@H]2c2cccc(CN3CCCCC3)c2)cc1.
What is the InChIKey of (3R,4S)-N-[2-(4-methoxyphenyl)ethyl]-1-methyl-4-[3-(piperidin-1-ylmethyl)phenyl]pyrrolidine-3-carboxamide?
The InChIKey is NCVVLVPLSQZEEH-FTJBHMTQSA-N. The full InChI is InChI=1S/C27H37N3O2/c1-29-19-25(23-8-6-7-22(17-23)18-30-15-4-3-5-16-30)26(20-29)27(31)28-14-13-21-9-11-24(32-2)12-10-21/h6-12,17,25-26H,3-5,13-16,18-20H2,1-2H3,(H,28,31)/t25-,26+/m1/s1.
What are the key properties of (3R,4S)-N-[2-(4-methoxyphenyl)ethyl]-1-methyl-4-[3-(piperidin-1-ylmethyl)phenyl]pyrrolidine-3-carboxamide?
(3R,4S)-N-[2-(4-methoxyphenyl)ethyl]-1-methyl-4-[3-(piperidin-1-ylmethyl)phenyl]pyrrolidine-3-carboxamide has a molecular weight of 435.61 g/mol, XLogP of 3.69, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-N-[2-(4-methoxyphenyl)ethyl]-1-methyl-4-[3-(piperidin-1-ylmethyl)phenyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 129456832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).