N-[1-cyclohexyl-3-(methylamino)propan-2-yl]-3-[1-hydroxy-5-methoxy-1-[3-(trifluoromethyl)phenyl]pentyl]piperidine-1-carboxamide

C29H46F3N3O3 — CID 11555687

IUPACN-[1-cyclohexyl-3-(methylamino)propan-2-yl]-3-[1-hydroxy-5-methoxy-1-[3-(trifluoromethyl)phenyl]pentyl]piperidine-1-carboxamide
SMILESCNCC(CC1CCCCC1)NC(=O)N1CCCC(C(O)(CCCCOC)c2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C29H46F3N3O3/c1-33-20-26(18-22-10-4-3-5-11-22)34-27(36)35-16-9-14-25(21-35)28(37,15-6-7-17-38-2)23-12-8-13-24(19-23)29(30,31)32/h8,12-13,19,22,25-26,33,37H,3-7,9-11,14-18,20-21H2,1-2H3,(H,34,36)
InChIKeyGEUJKUOGQLWBLE-UHFFFAOYSA-N
MW541.70 g/mol
LogP5.69
Rot. Bonds12

About N-[1-cyclohexyl-3-(methylamino)propan-2-yl]-3-[1-hydroxy-5-methoxy-1-[3-(trifluoromethyl)phenyl]pentyl]piperidine-1-carboxamide

N-[1-cyclohexyl-3-(methylamino)propan-2-yl]-3-[1-hydroxy-5-methoxy-1-[3-(trifluoromethyl)phenyl]pentyl]piperidine-1-carboxamide (PubChem CID 11555687) has the molecular formula C29H46F3N3O3 and a molecular weight of 541.70 g/mol. Its IUPAC name is N-[1-cyclohexyl-3-(methylamino)propan-2-yl]-3-[1-hydroxy-5-methoxy-1-[3-(trifluoromethyl)phenyl]pentyl]piperidine-1-carboxamide.

Molecular Properties

Compound NameN-[1-cyclohexyl-3-(methylamino)propan-2-yl]-3-[1-hydroxy-5-methoxy-1-[3-(trifluoromethyl)phenyl]pentyl]piperidine-1-carboxamide
PubChem CID11555687
Molecular FormulaC29H46F3N3O3
Molecular Weight541.70 g/mol
Exact Mass541.35
IUPAC NameN-[1-cyclohexyl-3-(methylamino)propan-2-yl]-3-[1-hydroxy-5-methoxy-1-[3-(trifluoromethyl)phenyl]pentyl]piperidine-1-carboxamide
SMILESCNCC(CC1CCCCC1)NC(=O)N1CCCC(C(O)(CCCCOC)c2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C29H46F3N3O3/c1-33-20-26(18-22-10-4-3-5-11-22)34-27(36)35-16-9-14-25(21-35)28(37,15-6-7-17-38-2)23-12-8-13-24(19-23)29(30,31)32/h8,12-13,19,22,25-26,33,37H,3-7,9-11,14-18,20-21H2,1-2H3,(H,34,36)
InChIKeyGEUJKUOGQLWBLE-UHFFFAOYSA-N
XLogP5.69
TPSA73.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.70
LogP ≤ 55.69
H-Bond Donors ≤ 53
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 N-[1-cyclohexyl-3-(methylamino)propan-2-yl]-3-[1-hydroxy-5-methoxy-1-[3-(trifluoromethyl)phenyl]pentyl]piperidine-1-carboxamide?
The IUPAC name of N-[1-cyclohexyl-3-(methylamino)propan-2-yl]-3-[1-hydroxy-5-methoxy-1-[3-(trifluoromethyl)phenyl]pentyl]piperidine-1-carboxamide (CID 11555687) is N-[1-cyclohexyl-3-(methylamino)propan-2-yl]-3-[1-hydroxy-5-methoxy-1-[3-(trifluoromethyl)phenyl]pentyl]piperidine-1-carboxamide.
What is the SMILES notation for N-[1-cyclohexyl-3-(methylamino)propan-2-yl]-3-[1-hydroxy-5-methoxy-1-[3-(trifluoromethyl)phenyl]pentyl]piperidine-1-carboxamide?
The canonical SMILES for N-[1-cyclohexyl-3-(methylamino)propan-2-yl]-3-[1-hydroxy-5-methoxy-1-[3-(trifluoromethyl)phenyl]pentyl]piperidine-1-carboxamide is CNCC(CC1CCCCC1)NC(=O)N1CCCC(C(O)(CCCCOC)c2cccc(C(F)(F)F)c2)C1.
What is the InChIKey of N-[1-cyclohexyl-3-(methylamino)propan-2-yl]-3-[1-hydroxy-5-methoxy-1-[3-(trifluoromethyl)phenyl]pentyl]piperidine-1-carboxamide?
The InChIKey is GEUJKUOGQLWBLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H46F3N3O3/c1-33-20-26(18-22-10-4-3-5-11-22)34-27(36)35-16-9-14-25(21-35)28(37,15-6-7-17-38-2)23-12-8-13-24(19-23)29(30,31)32/h8,12-13,19,22,25-26,33,37H,3-7,9-11,14-18,20-21H2,1-2H3,(H,34,36).
What are the key properties of N-[1-cyclohexyl-3-(methylamino)propan-2-yl]-3-[1-hydroxy-5-methoxy-1-[3-(trifluoromethyl)phenyl]pentyl]piperidine-1-carboxamide?
N-[1-cyclohexyl-3-(methylamino)propan-2-yl]-3-[1-hydroxy-5-methoxy-1-[3-(trifluoromethyl)phenyl]pentyl]piperidine-1-carboxamide has a molecular weight of 541.70 g/mol, XLogP of 5.69, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-cyclohexyl-3-(methylamino)propan-2-yl]-3-[1-hydroxy-5-methoxy-1-[3-(trifluoromethyl)phenyl]pentyl]piperidine-1-carboxamide is sourced from PubChem (CID 11555687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).