4-[[2-methoxy-5-(trifluoromethoxy)phenyl]methylamino]-3-phenylpiperidine-1-carboxamide;hydrochloride

C21H25ClF3N3O3 — CID 69056582

IUPAC4-[[2-methoxy-5-(trifluoromethoxy)phenyl]methylamino]-3-phenylpiperidine-1-carboxamide;hydrochloride
SMILESCOc1ccc(OC(F)(F)F)cc1CNC1CCN(C(N)=O)CC1c1ccccc1.Cl
InChIInChI=1S/C21H24F3N3O3.ClH/c1-29-19-8-7-16(30-21(22,23)24)11-15(19)12-26-18-9-10-27(20(25)28)13-17(18)14-5-3-2-4-6-14;/h2-8,11,17-18,26H,9-10,12-13H2,1H3,(H2,25,28);1H
InChIKeyIKIHXKDZLOBRMF-UHFFFAOYSA-N
MW459.90 g/mol
LogP4.04
Rot. Bonds6

About 4-[[2-methoxy-5-(trifluoromethoxy)phenyl]methylamino]-3-phenylpiperidine-1-carboxamide;hydrochloride

4-[[2-methoxy-5-(trifluoromethoxy)phenyl]methylamino]-3-phenylpiperidine-1-carboxamide;hydrochloride (PubChem CID 69056582) has the molecular formula C21H25ClF3N3O3 and a molecular weight of 459.90 g/mol. Its IUPAC name is 4-[[2-methoxy-5-(trifluoromethoxy)phenyl]methylamino]-3-phenylpiperidine-1-carboxamide;hydrochloride.

Molecular Properties

Compound Name4-[[2-methoxy-5-(trifluoromethoxy)phenyl]methylamino]-3-phenylpiperidine-1-carboxamide;hydrochloride
PubChem CID69056582
Molecular FormulaC21H25ClF3N3O3
Molecular Weight459.90 g/mol
Exact Mass459.15
IUPAC Name4-[[2-methoxy-5-(trifluoromethoxy)phenyl]methylamino]-3-phenylpiperidine-1-carboxamide;hydrochloride
SMILESCOc1ccc(OC(F)(F)F)cc1CNC1CCN(C(N)=O)CC1c1ccccc1.Cl
InChIInChI=1S/C21H24F3N3O3.ClH/c1-29-19-8-7-16(30-21(22,23)24)11-15(19)12-26-18-9-10-27(20(25)28)13-17(18)14-5-3-2-4-6-14;/h2-8,11,17-18,26H,9-10,12-13H2,1H3,(H2,25,28);1H
InChIKeyIKIHXKDZLOBRMF-UHFFFAOYSA-N
XLogP4.04
TPSA76.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.90
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-methoxy-5-(trifluoromethoxy)phenyl]methylamino]-3-phenylpiperidine-1-carboxamide;hydrochloride?
The IUPAC name of 4-[[2-methoxy-5-(trifluoromethoxy)phenyl]methylamino]-3-phenylpiperidine-1-carboxamide;hydrochloride (CID 69056582) is 4-[[2-methoxy-5-(trifluoromethoxy)phenyl]methylamino]-3-phenylpiperidine-1-carboxamide;hydrochloride.
What is the SMILES notation for 4-[[2-methoxy-5-(trifluoromethoxy)phenyl]methylamino]-3-phenylpiperidine-1-carboxamide;hydrochloride?
The canonical SMILES for 4-[[2-methoxy-5-(trifluoromethoxy)phenyl]methylamino]-3-phenylpiperidine-1-carboxamide;hydrochloride is COc1ccc(OC(F)(F)F)cc1CNC1CCN(C(N)=O)CC1c1ccccc1.Cl.
What is the InChIKey of 4-[[2-methoxy-5-(trifluoromethoxy)phenyl]methylamino]-3-phenylpiperidine-1-carboxamide;hydrochloride?
The InChIKey is IKIHXKDZLOBRMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F3N3O3.ClH/c1-29-19-8-7-16(30-21(22,23)24)11-15(19)12-26-18-9-10-27(20(25)28)13-17(18)14-5-3-2-4-6-14;/h2-8,11,17-18,26H,9-10,12-13H2,1H3,(H2,25,28);1H.
What are the key properties of 4-[[2-methoxy-5-(trifluoromethoxy)phenyl]methylamino]-3-phenylpiperidine-1-carboxamide;hydrochloride?
4-[[2-methoxy-5-(trifluoromethoxy)phenyl]methylamino]-3-phenylpiperidine-1-carboxamide;hydrochloride has a molecular weight of 459.90 g/mol, XLogP of 4.04, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-methoxy-5-(trifluoromethoxy)phenyl]methylamino]-3-phenylpiperidine-1-carboxamide;hydrochloride is sourced from PubChem (CID 69056582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).