(3R,4S)-N-cyclopropyl-4-[3-(4-fluorophenyl)phenyl]-N-[[1-(3-methoxypropyl)indol-3-yl]methyl]piperidine-3-carboxamide

C34H38FN3O2 — CID 11635234

IUPAC(3R,4S)-N-cyclopropyl-4-[3-(4-fluorophenyl)phenyl]-N-[[1-(3-methoxypropyl)indol-3-yl]methyl]piperidine-3-carboxamide
SMILESCOCCCn1cc(CN(C(=O)[C@H]2CNCC[C@@H]2c2cccc(-c3ccc(F)cc3)c2)C2CC2)c2ccccc21
InChIInChI=1S/C34H38FN3O2/c1-40-19-5-18-37-22-27(31-8-2-3-9-33(31)37)23-38(29-14-15-29)34(39)32-21-36-17-16-30(32)26-7-4-6-25(20-26)24-10-12-28(35)13-11-24/h2-4,6-13,20,22,29-30,32,36H,5,14-19,21,23H2,1H3/t30-,32+/m1/s1
InChIKeyVTNKZTOJBXEVTO-BHYZAODMSA-N
MW539.70 g/mol
LogP6.37
Rot. Bonds10

About (3R,4S)-N-cyclopropyl-4-[3-(4-fluorophenyl)phenyl]-N-[[1-(3-methoxypropyl)indol-3-yl]methyl]piperidine-3-carboxamide

(3R,4S)-N-cyclopropyl-4-[3-(4-fluorophenyl)phenyl]-N-[[1-(3-methoxypropyl)indol-3-yl]methyl]piperidine-3-carboxamide (PubChem CID 11635234) has the molecular formula C34H38FN3O2 and a molecular weight of 539.70 g/mol. Its IUPAC name is (3R,4S)-N-cyclopropyl-4-[3-(4-fluorophenyl)phenyl]-N-[[1-(3-methoxypropyl)indol-3-yl]methyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3R,4S)-N-cyclopropyl-4-[3-(4-fluorophenyl)phenyl]-N-[[1-(3-methoxypropyl)indol-3-yl]methyl]piperidine-3-carboxamide
PubChem CID11635234
Molecular FormulaC34H38FN3O2
Molecular Weight539.70 g/mol
Exact Mass539.29
IUPAC Name(3R,4S)-N-cyclopropyl-4-[3-(4-fluorophenyl)phenyl]-N-[[1-(3-methoxypropyl)indol-3-yl]methyl]piperidine-3-carboxamide
SMILESCOCCCn1cc(CN(C(=O)[C@H]2CNCC[C@@H]2c2cccc(-c3ccc(F)cc3)c2)C2CC2)c2ccccc21
InChIInChI=1S/C34H38FN3O2/c1-40-19-5-18-37-22-27(31-8-2-3-9-33(31)37)23-38(29-14-15-29)34(39)32-21-36-17-16-30(32)26-7-4-6-25(20-26)24-10-12-28(35)13-11-24/h2-4,6-13,20,22,29-30,32,36H,5,14-19,21,23H2,1H3/t30-,32+/m1/s1
InChIKeyVTNKZTOJBXEVTO-BHYZAODMSA-N
XLogP6.37
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.70
LogP ≤ 56.37
H-Bond Donors ≤ 51
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,4S)-N-cyclopropyl-4-[3-(4-fluorophenyl)phenyl]-N-[[1-(3-methoxypropyl)indol-3-yl]methyl]piperidine-3-carboxamide?
The IUPAC name of (3R,4S)-N-cyclopropyl-4-[3-(4-fluorophenyl)phenyl]-N-[[1-(3-methoxypropyl)indol-3-yl]methyl]piperidine-3-carboxamide (CID 11635234) is (3R,4S)-N-cyclopropyl-4-[3-(4-fluorophenyl)phenyl]-N-[[1-(3-methoxypropyl)indol-3-yl]methyl]piperidine-3-carboxamide.
What is the SMILES notation for (3R,4S)-N-cyclopropyl-4-[3-(4-fluorophenyl)phenyl]-N-[[1-(3-methoxypropyl)indol-3-yl]methyl]piperidine-3-carboxamide?
The canonical SMILES for (3R,4S)-N-cyclopropyl-4-[3-(4-fluorophenyl)phenyl]-N-[[1-(3-methoxypropyl)indol-3-yl]methyl]piperidine-3-carboxamide is COCCCn1cc(CN(C(=O)[C@H]2CNCC[C@@H]2c2cccc(-c3ccc(F)cc3)c2)C2CC2)c2ccccc21.
What is the InChIKey of (3R,4S)-N-cyclopropyl-4-[3-(4-fluorophenyl)phenyl]-N-[[1-(3-methoxypropyl)indol-3-yl]methyl]piperidine-3-carboxamide?
The InChIKey is VTNKZTOJBXEVTO-BHYZAODMSA-N. The full InChI is InChI=1S/C34H38FN3O2/c1-40-19-5-18-37-22-27(31-8-2-3-9-33(31)37)23-38(29-14-15-29)34(39)32-21-36-17-16-30(32)26-7-4-6-25(20-26)24-10-12-28(35)13-11-24/h2-4,6-13,20,22,29-30,32,36H,5,14-19,21,23H2,1H3/t30-,32+/m1/s1.
What are the key properties of (3R,4S)-N-cyclopropyl-4-[3-(4-fluorophenyl)phenyl]-N-[[1-(3-methoxypropyl)indol-3-yl]methyl]piperidine-3-carboxamide?
(3R,4S)-N-cyclopropyl-4-[3-(4-fluorophenyl)phenyl]-N-[[1-(3-methoxypropyl)indol-3-yl]methyl]piperidine-3-carboxamide has a molecular weight of 539.70 g/mol, XLogP of 6.37, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-N-cyclopropyl-4-[3-(4-fluorophenyl)phenyl]-N-[[1-(3-methoxypropyl)indol-3-yl]methyl]piperidine-3-carboxamide is sourced from PubChem (CID 11635234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).