(3R,4S)-N-cyclopropyl-5-fluoro-N-[[3-methoxy-5-(3-methoxypropoxy)phenyl]methyl]-5-methyl-4-(3-phenylphenyl)piperidine-3-carboxamide

C34H41FN2O4 — CID 59375329

IUPAC(3R,4S)-N-cyclopropyl-5-fluoro-N-[[3-methoxy-5-(3-methoxypropoxy)phenyl]methyl]-5-methyl-4-(3-phenylphenyl)piperidine-3-carboxamide
SMILESCOCCCOc1cc(CN(C(=O)[C@H]2CNCC(C)(F)[C@@H]2c2cccc(-c3ccccc3)c2)C2CC2)cc(OC)c1
InChIInChI=1S/C34H41FN2O4/c1-34(35)23-36-21-31(32(34)27-12-7-11-26(19-27)25-9-5-4-6-10-25)33(38)37(28-13-14-28)22-24-17-29(40-3)20-30(18-24)41-16-8-15-39-2/h4-7,9-12,17-20,28,31-32,36H,8,13-16,21-23H2,1-3H3/t31-,32+,34?/m0/s1
InChIKeyJHKIDBLSRDSAAS-MCYVLLSASA-N
MW560.71 g/mol
LogP6.00
Rot. Bonds12

About (3R,4S)-N-cyclopropyl-5-fluoro-N-[[3-methoxy-5-(3-methoxypropoxy)phenyl]methyl]-5-methyl-4-(3-phenylphenyl)piperidine-3-carboxamide

(3R,4S)-N-cyclopropyl-5-fluoro-N-[[3-methoxy-5-(3-methoxypropoxy)phenyl]methyl]-5-methyl-4-(3-phenylphenyl)piperidine-3-carboxamide (PubChem CID 59375329) has the molecular formula C34H41FN2O4 and a molecular weight of 560.71 g/mol. Its IUPAC name is (3R,4S)-N-cyclopropyl-5-fluoro-N-[[3-methoxy-5-(3-methoxypropoxy)phenyl]methyl]-5-methyl-4-(3-phenylphenyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name(3R,4S)-N-cyclopropyl-5-fluoro-N-[[3-methoxy-5-(3-methoxypropoxy)phenyl]methyl]-5-methyl-4-(3-phenylphenyl)piperidine-3-carboxamide
PubChem CID59375329
Molecular FormulaC34H41FN2O4
Molecular Weight560.71 g/mol
Exact Mass560.31
IUPAC Name(3R,4S)-N-cyclopropyl-5-fluoro-N-[[3-methoxy-5-(3-methoxypropoxy)phenyl]methyl]-5-methyl-4-(3-phenylphenyl)piperidine-3-carboxamide
SMILESCOCCCOc1cc(CN(C(=O)[C@H]2CNCC(C)(F)[C@@H]2c2cccc(-c3ccccc3)c2)C2CC2)cc(OC)c1
InChIInChI=1S/C34H41FN2O4/c1-34(35)23-36-21-31(32(34)27-12-7-11-26(19-27)25-9-5-4-6-10-25)33(38)37(28-13-14-28)22-24-17-29(40-3)20-30(18-24)41-16-8-15-39-2/h4-7,9-12,17-20,28,31-32,36H,8,13-16,21-23H2,1-3H3/t31-,32+,34?/m0/s1
InChIKeyJHKIDBLSRDSAAS-MCYVLLSASA-N
XLogP6.00
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.71
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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,4S)-N-cyclopropyl-5-fluoro-N-[[3-methoxy-5-(3-methoxypropoxy)phenyl]methyl]-5-methyl-4-(3-phenylphenyl)piperidine-3-carboxamide?
The IUPAC name of (3R,4S)-N-cyclopropyl-5-fluoro-N-[[3-methoxy-5-(3-methoxypropoxy)phenyl]methyl]-5-methyl-4-(3-phenylphenyl)piperidine-3-carboxamide (CID 59375329) is (3R,4S)-N-cyclopropyl-5-fluoro-N-[[3-methoxy-5-(3-methoxypropoxy)phenyl]methyl]-5-methyl-4-(3-phenylphenyl)piperidine-3-carboxamide.
What is the SMILES notation for (3R,4S)-N-cyclopropyl-5-fluoro-N-[[3-methoxy-5-(3-methoxypropoxy)phenyl]methyl]-5-methyl-4-(3-phenylphenyl)piperidine-3-carboxamide?
The canonical SMILES for (3R,4S)-N-cyclopropyl-5-fluoro-N-[[3-methoxy-5-(3-methoxypropoxy)phenyl]methyl]-5-methyl-4-(3-phenylphenyl)piperidine-3-carboxamide is COCCCOc1cc(CN(C(=O)[C@H]2CNCC(C)(F)[C@@H]2c2cccc(-c3ccccc3)c2)C2CC2)cc(OC)c1.
What is the InChIKey of (3R,4S)-N-cyclopropyl-5-fluoro-N-[[3-methoxy-5-(3-methoxypropoxy)phenyl]methyl]-5-methyl-4-(3-phenylphenyl)piperidine-3-carboxamide?
The InChIKey is JHKIDBLSRDSAAS-MCYVLLSASA-N. The full InChI is InChI=1S/C34H41FN2O4/c1-34(35)23-36-21-31(32(34)27-12-7-11-26(19-27)25-9-5-4-6-10-25)33(38)37(28-13-14-28)22-24-17-29(40-3)20-30(18-24)41-16-8-15-39-2/h4-7,9-12,17-20,28,31-32,36H,8,13-16,21-23H2,1-3H3/t31-,32+,34?/m0/s1.
What are the key properties of (3R,4S)-N-cyclopropyl-5-fluoro-N-[[3-methoxy-5-(3-methoxypropoxy)phenyl]methyl]-5-methyl-4-(3-phenylphenyl)piperidine-3-carboxamide?
(3R,4S)-N-cyclopropyl-5-fluoro-N-[[3-methoxy-5-(3-methoxypropoxy)phenyl]methyl]-5-methyl-4-(3-phenylphenyl)piperidine-3-carboxamide has a molecular weight of 560.71 g/mol, XLogP of 6.00, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-N-cyclopropyl-5-fluoro-N-[[3-methoxy-5-(3-methoxypropoxy)phenyl]methyl]-5-methyl-4-(3-phenylphenyl)piperidine-3-carboxamide is sourced from PubChem (CID 59375329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).