(2S,4S)-4-N,4-N-dibenzyl-1-N-(3-chlorophenyl)-2-N-[2-[(2-methoxyphenyl)methyl-methylamino]ethyl]-1-N-phenylpiperidine-1,2,4-tricarboxamide

C45H48ClN5O4 — CID 10372941

IUPAC(2S,4S)-4-N,4-N-dibenzyl-1-N-(3-chlorophenyl)-2-N-[2-[(2-methoxyphenyl)methyl-methylamino]ethyl]-1-N-phenylpiperidine-1,2,4-tricarboxamide
SMILESCOc1ccccc1CN(C)CCNC(=O)[C@@H]1C[C@@H](C(=O)N(Cc2ccccc2)Cc2ccccc2)CCN1C(=O)N(c1ccccc1)c1cccc(Cl)c1
InChIInChI=1S/C45H48ClN5O4/c1-48(33-37-19-12-13-24-42(37)55-2)28-26-47-43(52)41-29-36(44(53)49(31-34-15-6-3-7-16-34)32-35-17-8-4-9-18-35)25-27-50(41)45(54)51(39-21-10-5-11-22-39)40-23-14-20-38(46)30-40/h3-24,30,36,41H,25-29,31-33H2,1-2H3,(H,47,52)/t36-,41-/m0/s1
InChIKeyWFHGBOZGDUEWEJ-ASVWIKLXSA-N
MW758.36 g/mol
LogP8.16
Rot. Bonds14

About (2S,4S)-4-N,4-N-dibenzyl-1-N-(3-chlorophenyl)-2-N-[2-[(2-methoxyphenyl)methyl-methylamino]ethyl]-1-N-phenylpiperidine-1,2,4-tricarboxamide

(2S,4S)-4-N,4-N-dibenzyl-1-N-(3-chlorophenyl)-2-N-[2-[(2-methoxyphenyl)methyl-methylamino]ethyl]-1-N-phenylpiperidine-1,2,4-tricarboxamide (PubChem CID 10372941) has the molecular formula C45H48ClN5O4 and a molecular weight of 758.36 g/mol. Its IUPAC name is (2S,4S)-4-N,4-N-dibenzyl-1-N-(3-chlorophenyl)-2-N-[2-[(2-methoxyphenyl)methyl-methylamino]ethyl]-1-N-phenylpiperidine-1,2,4-tricarboxamide.

Molecular Properties

Compound Name(2S,4S)-4-N,4-N-dibenzyl-1-N-(3-chlorophenyl)-2-N-[2-[(2-methoxyphenyl)methyl-methylamino]ethyl]-1-N-phenylpiperidine-1,2,4-tricarboxamide
PubChem CID10372941
Molecular FormulaC45H48ClN5O4
Molecular Weight758.36 g/mol
Exact Mass757.34
IUPAC Name(2S,4S)-4-N,4-N-dibenzyl-1-N-(3-chlorophenyl)-2-N-[2-[(2-methoxyphenyl)methyl-methylamino]ethyl]-1-N-phenylpiperidine-1,2,4-tricarboxamide
SMILESCOc1ccccc1CN(C)CCNC(=O)[C@@H]1C[C@@H](C(=O)N(Cc2ccccc2)Cc2ccccc2)CCN1C(=O)N(c1ccccc1)c1cccc(Cl)c1
InChIInChI=1S/C45H48ClN5O4/c1-48(33-37-19-12-13-24-42(37)55-2)28-26-47-43(52)41-29-36(44(53)49(31-34-15-6-3-7-16-34)32-35-17-8-4-9-18-35)25-27-50(41)45(54)51(39-21-10-5-11-22-39)40-23-14-20-38(46)30-40/h3-24,30,36,41H,25-29,31-33H2,1-2H3,(H,47,52)/t36-,41-/m0/s1
InChIKeyWFHGBOZGDUEWEJ-ASVWIKLXSA-N
XLogP8.16
TPSA85.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500758.36
LogP ≤ 58.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-N,4-N-dibenzyl-1-N-(3-chlorophenyl)-2-N-[2-[(2-methoxyphenyl)methyl-methylamino]ethyl]-1-N-phenylpiperidine-1,2,4-tricarboxamide?
The IUPAC name of (2S,4S)-4-N,4-N-dibenzyl-1-N-(3-chlorophenyl)-2-N-[2-[(2-methoxyphenyl)methyl-methylamino]ethyl]-1-N-phenylpiperidine-1,2,4-tricarboxamide (CID 10372941) is (2S,4S)-4-N,4-N-dibenzyl-1-N-(3-chlorophenyl)-2-N-[2-[(2-methoxyphenyl)methyl-methylamino]ethyl]-1-N-phenylpiperidine-1,2,4-tricarboxamide.
What is the SMILES notation for (2S,4S)-4-N,4-N-dibenzyl-1-N-(3-chlorophenyl)-2-N-[2-[(2-methoxyphenyl)methyl-methylamino]ethyl]-1-N-phenylpiperidine-1,2,4-tricarboxamide?
The canonical SMILES for (2S,4S)-4-N,4-N-dibenzyl-1-N-(3-chlorophenyl)-2-N-[2-[(2-methoxyphenyl)methyl-methylamino]ethyl]-1-N-phenylpiperidine-1,2,4-tricarboxamide is COc1ccccc1CN(C)CCNC(=O)[C@@H]1C[C@@H](C(=O)N(Cc2ccccc2)Cc2ccccc2)CCN1C(=O)N(c1ccccc1)c1cccc(Cl)c1.
What is the InChIKey of (2S,4S)-4-N,4-N-dibenzyl-1-N-(3-chlorophenyl)-2-N-[2-[(2-methoxyphenyl)methyl-methylamino]ethyl]-1-N-phenylpiperidine-1,2,4-tricarboxamide?
The InChIKey is WFHGBOZGDUEWEJ-ASVWIKLXSA-N. The full InChI is InChI=1S/C45H48ClN5O4/c1-48(33-37-19-12-13-24-42(37)55-2)28-26-47-43(52)41-29-36(44(53)49(31-34-15-6-3-7-16-34)32-35-17-8-4-9-18-35)25-27-50(41)45(54)51(39-21-10-5-11-22-39)40-23-14-20-38(46)30-40/h3-24,30,36,41H,25-29,31-33H2,1-2H3,(H,47,52)/t36-,41-/m0/s1.
What are the key properties of (2S,4S)-4-N,4-N-dibenzyl-1-N-(3-chlorophenyl)-2-N-[2-[(2-methoxyphenyl)methyl-methylamino]ethyl]-1-N-phenylpiperidine-1,2,4-tricarboxamide?
(2S,4S)-4-N,4-N-dibenzyl-1-N-(3-chlorophenyl)-2-N-[2-[(2-methoxyphenyl)methyl-methylamino]ethyl]-1-N-phenylpiperidine-1,2,4-tricarboxamide has a molecular weight of 758.36 g/mol, XLogP of 8.16, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-N,4-N-dibenzyl-1-N-(3-chlorophenyl)-2-N-[2-[(2-methoxyphenyl)methyl-methylamino]ethyl]-1-N-phenylpiperidine-1,2,4-tricarboxamide is sourced from PubChem (CID 10372941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).