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

C21H25ClF3N3O3 — CID 69056577

IUPAC(3S,4R)-4-[[2-methoxy-5-(trifluoromethoxy)phenyl]methylamino]-3-phenylpiperidine-1-carboxamide;hydrochloride
SMILESCOc1ccc(OC(F)(F)F)cc1CN[C@@H]1CCN(C(N)=O)C[C@@H]1c1ccccc1.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/t17-,18-;/m1./s1
InChIKeyIKIHXKDZLOBRMF-JAXOOIEVSA-N
MW459.90 g/mol
LogP4.04
Rot. Bonds6

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

(3S,4R)-4-[[2-methoxy-5-(trifluoromethoxy)phenyl]methylamino]-3-phenylpiperidine-1-carboxamide;hydrochloride (PubChem CID 69056577) has the molecular formula C21H25ClF3N3O3 and a molecular weight of 459.90 g/mol. Its IUPAC name is (3S,4R)-4-[[2-methoxy-5-(trifluoromethoxy)phenyl]methylamino]-3-phenylpiperidine-1-carboxamide;hydrochloride.

Molecular Properties

Compound Name(3S,4R)-4-[[2-methoxy-5-(trifluoromethoxy)phenyl]methylamino]-3-phenylpiperidine-1-carboxamide;hydrochloride
PubChem CID69056577
Molecular FormulaC21H25ClF3N3O3
Molecular Weight459.90 g/mol
Exact Mass459.15
IUPAC Name(3S,4R)-4-[[2-methoxy-5-(trifluoromethoxy)phenyl]methylamino]-3-phenylpiperidine-1-carboxamide;hydrochloride
SMILESCOc1ccc(OC(F)(F)F)cc1CN[C@@H]1CCN(C(N)=O)C[C@@H]1c1ccccc1.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/t17-,18-;/m1./s1
InChIKeyIKIHXKDZLOBRMF-JAXOOIEVSA-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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Related Compounds

4-[[2-methoxy-5-(trifluoromethoxy)phenyl]methylamino]-3-phenylpiperidine-1-carboxamide;hydrochloride
CID 69056582
4-[(3S,4R)-3-benzhydryl-4-[[2-methoxy-5-(trifluoromethoxy)phenyl]methylamino]piperidin-1-yl]-4-oxobutanoic acid
CID 87678132
(2R,3R)-N-[[2-methoxy-5-(trifluoromethoxy)phenyl]methyl]-2-phenylpiperidin-3-amine;hydrochloride
CID 67677445
(2R,3R)-N-[[2-methoxy-5-(trifluoromethoxy)phenyl]methyl]-2-phenylpiperidin-3-amine
CID 15228060
1-O-benzyl 3-O-methyl (3R,5R,6S)-5-[[2-methoxy-5-(trifluoromethoxy)phenyl]methylamino]-6-phenylpiperidine-1,3-dicarboxylate
CID 57122200
N-[4-[(3R,4S)-4-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methylamino]-3-phenylpiperidin-1-yl]-4-oxobutyl]acetamide;hydrochloride
CID 57395694
methyl (3R,4S)-4-[[5-(4-cyanophenyl)-2-methoxyphenyl]methylamino]-3-phenylpiperidine-1-carboxylate
CID 91216987
N-[2-[4-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methylamino]-3-phenylpiperidin-1-yl]-2-oxoethyl]-N-methylformamide;hydrochloride
CID 87914427
N-[[2-methoxy-5-(trifluoromethoxy)phenyl]methyl]-3-phenylbicyclo[2.2.1]heptan-2-amine
CID 139699820
[4-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methylamino]-3-phenylpiperidin-1-yl]-(1-methylsulfonylpiperidin-4-yl)methanone
CID 23080102
benzene;(3S)-N-[[2-methoxy-5-(trifluoromethoxy)phenyl]methyl]piperidin-3-amine
CID 142835645
(5R,6S)-5-[[2-methoxy-5-(trifluoromethoxy)phenyl]methylamino]-6-phenylpiperidine-2,4-dione
CID 154572821

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-[[2-methoxy-5-(trifluoromethoxy)phenyl]methylamino]-3-phenylpiperidine-1-carboxamide;hydrochloride?
The IUPAC name of (3S,4R)-4-[[2-methoxy-5-(trifluoromethoxy)phenyl]methylamino]-3-phenylpiperidine-1-carboxamide;hydrochloride (CID 69056577) is (3S,4R)-4-[[2-methoxy-5-(trifluoromethoxy)phenyl]methylamino]-3-phenylpiperidine-1-carboxamide;hydrochloride.
What is the SMILES notation for (3S,4R)-4-[[2-methoxy-5-(trifluoromethoxy)phenyl]methylamino]-3-phenylpiperidine-1-carboxamide;hydrochloride?
The canonical SMILES for (3S,4R)-4-[[2-methoxy-5-(trifluoromethoxy)phenyl]methylamino]-3-phenylpiperidine-1-carboxamide;hydrochloride is COc1ccc(OC(F)(F)F)cc1CN[C@@H]1CCN(C(N)=O)C[C@@H]1c1ccccc1.Cl.
What is the InChIKey of (3S,4R)-4-[[2-methoxy-5-(trifluoromethoxy)phenyl]methylamino]-3-phenylpiperidine-1-carboxamide;hydrochloride?
The InChIKey is IKIHXKDZLOBRMF-JAXOOIEVSA-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/t17-,18-;/m1./s1.
What are the key properties of (3S,4R)-4-[[2-methoxy-5-(trifluoromethoxy)phenyl]methylamino]-3-phenylpiperidine-1-carboxamide;hydrochloride?
(3S,4R)-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 (3S,4R)-4-[[2-methoxy-5-(trifluoromethoxy)phenyl]methylamino]-3-phenylpiperidine-1-carboxamide;hydrochloride is sourced from PubChem (CID 69056577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).