(3R,4S)-N-cyclopropyl-N-[(2,3-dichlorophenyl)methyl]-4-[3-[(3,5-dimethoxyphenyl)methoxy]phenyl]piperidine-3-carboxamide

C31H34Cl2N2O4 — CID 58005759

IUPAC(3R,4S)-N-cyclopropyl-N-[(2,3-dichlorophenyl)methyl]-4-[3-[(3,5-dimethoxyphenyl)methoxy]phenyl]piperidine-3-carboxamide
SMILESCOc1cc(COc2cccc([C@H]3CCNC[C@@H]3C(=O)N(Cc3cccc(Cl)c3Cl)C3CC3)c2)cc(OC)c1
InChIInChI=1S/C31H34Cl2N2O4/c1-37-25-13-20(14-26(16-25)38-2)19-39-24-7-3-5-21(15-24)27-11-12-34-17-28(27)31(36)35(23-9-10-23)18-22-6-4-8-29(32)30(22)33/h3-8,13-16,23,27-28,34H,9-12,17-19H2,1-2H3/t27-,28+/m1/s1
InChIKeyUKNGOSLLMUDJCU-IZLXSDGUSA-N
MW569.53 g/mol
LogP6.47
Rot. Bonds10

About (3R,4S)-N-cyclopropyl-N-[(2,3-dichlorophenyl)methyl]-4-[3-[(3,5-dimethoxyphenyl)methoxy]phenyl]piperidine-3-carboxamide

(3R,4S)-N-cyclopropyl-N-[(2,3-dichlorophenyl)methyl]-4-[3-[(3,5-dimethoxyphenyl)methoxy]phenyl]piperidine-3-carboxamide (PubChem CID 58005759) has the molecular formula C31H34Cl2N2O4 and a molecular weight of 569.53 g/mol. Its IUPAC name is (3R,4S)-N-cyclopropyl-N-[(2,3-dichlorophenyl)methyl]-4-[3-[(3,5-dimethoxyphenyl)methoxy]phenyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3R,4S)-N-cyclopropyl-N-[(2,3-dichlorophenyl)methyl]-4-[3-[(3,5-dimethoxyphenyl)methoxy]phenyl]piperidine-3-carboxamide
PubChem CID58005759
Molecular FormulaC31H34Cl2N2O4
Molecular Weight569.53 g/mol
Exact Mass568.19
IUPAC Name(3R,4S)-N-cyclopropyl-N-[(2,3-dichlorophenyl)methyl]-4-[3-[(3,5-dimethoxyphenyl)methoxy]phenyl]piperidine-3-carboxamide
SMILESCOc1cc(COc2cccc([C@H]3CCNC[C@@H]3C(=O)N(Cc3cccc(Cl)c3Cl)C3CC3)c2)cc(OC)c1
InChIInChI=1S/C31H34Cl2N2O4/c1-37-25-13-20(14-26(16-25)38-2)19-39-24-7-3-5-21(15-24)27-11-12-34-17-28(27)31(36)35(23-9-10-23)18-22-6-4-8-29(32)30(22)33/h3-8,13-16,23,27-28,34H,9-12,17-19H2,1-2H3/t27-,28+/m1/s1
InChIKeyUKNGOSLLMUDJCU-IZLXSDGUSA-N
XLogP6.47
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.53
LogP ≤ 56.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-N-cyclopropyl-N-[(2,3-dichlorophenyl)methyl]-4-[3-[(3,5-dimethoxyphenyl)methoxy]phenyl]piperidine-3-carboxamide?
The IUPAC name of (3R,4S)-N-cyclopropyl-N-[(2,3-dichlorophenyl)methyl]-4-[3-[(3,5-dimethoxyphenyl)methoxy]phenyl]piperidine-3-carboxamide (CID 58005759) is (3R,4S)-N-cyclopropyl-N-[(2,3-dichlorophenyl)methyl]-4-[3-[(3,5-dimethoxyphenyl)methoxy]phenyl]piperidine-3-carboxamide.
What is the SMILES notation for (3R,4S)-N-cyclopropyl-N-[(2,3-dichlorophenyl)methyl]-4-[3-[(3,5-dimethoxyphenyl)methoxy]phenyl]piperidine-3-carboxamide?
The canonical SMILES for (3R,4S)-N-cyclopropyl-N-[(2,3-dichlorophenyl)methyl]-4-[3-[(3,5-dimethoxyphenyl)methoxy]phenyl]piperidine-3-carboxamide is COc1cc(COc2cccc([C@H]3CCNC[C@@H]3C(=O)N(Cc3cccc(Cl)c3Cl)C3CC3)c2)cc(OC)c1.
What is the InChIKey of (3R,4S)-N-cyclopropyl-N-[(2,3-dichlorophenyl)methyl]-4-[3-[(3,5-dimethoxyphenyl)methoxy]phenyl]piperidine-3-carboxamide?
The InChIKey is UKNGOSLLMUDJCU-IZLXSDGUSA-N. The full InChI is InChI=1S/C31H34Cl2N2O4/c1-37-25-13-20(14-26(16-25)38-2)19-39-24-7-3-5-21(15-24)27-11-12-34-17-28(27)31(36)35(23-9-10-23)18-22-6-4-8-29(32)30(22)33/h3-8,13-16,23,27-28,34H,9-12,17-19H2,1-2H3/t27-,28+/m1/s1.
What are the key properties of (3R,4S)-N-cyclopropyl-N-[(2,3-dichlorophenyl)methyl]-4-[3-[(3,5-dimethoxyphenyl)methoxy]phenyl]piperidine-3-carboxamide?
(3R,4S)-N-cyclopropyl-N-[(2,3-dichlorophenyl)methyl]-4-[3-[(3,5-dimethoxyphenyl)methoxy]phenyl]piperidine-3-carboxamide has a molecular weight of 569.53 g/mol, XLogP of 6.47, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-N-cyclopropyl-N-[(2,3-dichlorophenyl)methyl]-4-[3-[(3,5-dimethoxyphenyl)methoxy]phenyl]piperidine-3-carboxamide is sourced from PubChem (CID 58005759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).