(3R)-3-[(1S)-1-[2-(2-chlorophenyl)phenyl]-1,5-dihydroxypentyl]-N-[(2S)-1-(methylamino)propan-2-yl]piperidine-1-carboxamide

C27H38ClN3O3 — CID 70326651

IUPAC(3R)-3-[(1S)-1-[2-(2-chlorophenyl)phenyl]-1,5-dihydroxypentyl]-N-[(2S)-1-(methylamino)propan-2-yl]piperidine-1-carboxamide
SMILESCNC[C@H](C)NC(=O)N1CCC[C@@H]([C@@](O)(CCCCO)c2ccccc2-c2ccccc2Cl)C1
InChIInChI=1S/C27H38ClN3O3/c1-20(18-29-2)30-26(33)31-16-9-10-21(19-31)27(34,15-7-8-17-32)24-13-5-3-11-22(24)23-12-4-6-14-25(23)28/h3-6,11-14,20-21,29,32,34H,7-10,15-19H2,1-2H3,(H,30,33)/t20-,21+,27-/m0/s1
InChIKeyKLGCFXSOJBRBTJ-ISCCLHIJSA-N
MW488.07 g/mol
LogP4.39
Rot. Bonds10

About (3R)-3-[(1S)-1-[2-(2-chlorophenyl)phenyl]-1,5-dihydroxypentyl]-N-[(2S)-1-(methylamino)propan-2-yl]piperidine-1-carboxamide

(3R)-3-[(1S)-1-[2-(2-chlorophenyl)phenyl]-1,5-dihydroxypentyl]-N-[(2S)-1-(methylamino)propan-2-yl]piperidine-1-carboxamide (PubChem CID 70326651) has the molecular formula C27H38ClN3O3 and a molecular weight of 488.07 g/mol. Its IUPAC name is (3R)-3-[(1S)-1-[2-(2-chlorophenyl)phenyl]-1,5-dihydroxypentyl]-N-[(2S)-1-(methylamino)propan-2-yl]piperidine-1-carboxamide.

Molecular Properties

Compound Name(3R)-3-[(1S)-1-[2-(2-chlorophenyl)phenyl]-1,5-dihydroxypentyl]-N-[(2S)-1-(methylamino)propan-2-yl]piperidine-1-carboxamide
PubChem CID70326651
Molecular FormulaC27H38ClN3O3
Molecular Weight488.07 g/mol
Exact Mass487.26
IUPAC Name(3R)-3-[(1S)-1-[2-(2-chlorophenyl)phenyl]-1,5-dihydroxypentyl]-N-[(2S)-1-(methylamino)propan-2-yl]piperidine-1-carboxamide
SMILESCNC[C@H](C)NC(=O)N1CCC[C@@H]([C@@](O)(CCCCO)c2ccccc2-c2ccccc2Cl)C1
InChIInChI=1S/C27H38ClN3O3/c1-20(18-29-2)30-26(33)31-16-9-10-21(19-31)27(34,15-7-8-17-32)24-13-5-3-11-22(24)23-12-4-6-14-25(23)28/h3-6,11-14,20-21,29,32,34H,7-10,15-19H2,1-2H3,(H,30,33)/t20-,21+,27-/m0/s1
InChIKeyKLGCFXSOJBRBTJ-ISCCLHIJSA-N
XLogP4.39
TPSA84.83 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.07
LogP ≤ 54.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[(1S)-1-[2-(2-chlorophenyl)phenyl]-1,5-dihydroxypentyl]-N-[(2S)-1-(methylamino)propan-2-yl]piperidine-1-carboxamide?
The IUPAC name of (3R)-3-[(1S)-1-[2-(2-chlorophenyl)phenyl]-1,5-dihydroxypentyl]-N-[(2S)-1-(methylamino)propan-2-yl]piperidine-1-carboxamide (CID 70326651) is (3R)-3-[(1S)-1-[2-(2-chlorophenyl)phenyl]-1,5-dihydroxypentyl]-N-[(2S)-1-(methylamino)propan-2-yl]piperidine-1-carboxamide.
What is the SMILES notation for (3R)-3-[(1S)-1-[2-(2-chlorophenyl)phenyl]-1,5-dihydroxypentyl]-N-[(2S)-1-(methylamino)propan-2-yl]piperidine-1-carboxamide?
The canonical SMILES for (3R)-3-[(1S)-1-[2-(2-chlorophenyl)phenyl]-1,5-dihydroxypentyl]-N-[(2S)-1-(methylamino)propan-2-yl]piperidine-1-carboxamide is CNC[C@H](C)NC(=O)N1CCC[C@@H]([C@@](O)(CCCCO)c2ccccc2-c2ccccc2Cl)C1.
What is the InChIKey of (3R)-3-[(1S)-1-[2-(2-chlorophenyl)phenyl]-1,5-dihydroxypentyl]-N-[(2S)-1-(methylamino)propan-2-yl]piperidine-1-carboxamide?
The InChIKey is KLGCFXSOJBRBTJ-ISCCLHIJSA-N. The full InChI is InChI=1S/C27H38ClN3O3/c1-20(18-29-2)30-26(33)31-16-9-10-21(19-31)27(34,15-7-8-17-32)24-13-5-3-11-22(24)23-12-4-6-14-25(23)28/h3-6,11-14,20-21,29,32,34H,7-10,15-19H2,1-2H3,(H,30,33)/t20-,21+,27-/m0/s1.
What are the key properties of (3R)-3-[(1S)-1-[2-(2-chlorophenyl)phenyl]-1,5-dihydroxypentyl]-N-[(2S)-1-(methylamino)propan-2-yl]piperidine-1-carboxamide?
(3R)-3-[(1S)-1-[2-(2-chlorophenyl)phenyl]-1,5-dihydroxypentyl]-N-[(2S)-1-(methylamino)propan-2-yl]piperidine-1-carboxamide has a molecular weight of 488.07 g/mol, XLogP of 4.39, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[(1S)-1-[2-(2-chlorophenyl)phenyl]-1,5-dihydroxypentyl]-N-[(2S)-1-(methylamino)propan-2-yl]piperidine-1-carboxamide is sourced from PubChem (CID 70326651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).