(3R,4S)-4-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methylamino]-N,N-dimethyl-3-phenylpiperidine-1-carboxamide;hydrochloride

C24H29ClF3N7O2 — CID 57390402

IUPAC(3R,4S)-4-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methylamino]-N,N-dimethyl-3-phenylpiperidine-1-carboxamide;hydrochloride
SMILESCOc1ccc(-n2nnnc2C(F)(F)F)cc1CN[C@H]1CCN(C(=O)N(C)C)C[C@H]1c1ccccc1.Cl
InChIInChI=1S/C24H28F3N7O2.ClH/c1-32(2)23(35)33-12-11-20(19(15-33)16-7-5-4-6-8-16)28-14-17-13-18(9-10-21(17)36-3)34-22(24(25,26)27)29-30-31-34;/h4-10,13,19-20,28H,11-12,14-15H2,1-3H3;1H/t19-,20-;/m0./s1
InChIKeyJNEVGDARMJGANM-FKLPMGAJSA-N
MW539.99 g/mol
LogP3.74
Rot. Bonds6

About (3R,4S)-4-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methylamino]-N,N-dimethyl-3-phenylpiperidine-1-carboxamide;hydrochloride

(3R,4S)-4-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methylamino]-N,N-dimethyl-3-phenylpiperidine-1-carboxamide;hydrochloride (PubChem CID 57390402) has the molecular formula C24H29ClF3N7O2 and a molecular weight of 539.99 g/mol. Its IUPAC name is (3R,4S)-4-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methylamino]-N,N-dimethyl-3-phenylpiperidine-1-carboxamide;hydrochloride.

Molecular Properties

Compound Name(3R,4S)-4-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methylamino]-N,N-dimethyl-3-phenylpiperidine-1-carboxamide;hydrochloride
PubChem CID57390402
Molecular FormulaC24H29ClF3N7O2
Molecular Weight539.99 g/mol
Exact Mass539.20
IUPAC Name(3R,4S)-4-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methylamino]-N,N-dimethyl-3-phenylpiperidine-1-carboxamide;hydrochloride
SMILESCOc1ccc(-n2nnnc2C(F)(F)F)cc1CN[C@H]1CCN(C(=O)N(C)C)C[C@H]1c1ccccc1.Cl
InChIInChI=1S/C24H28F3N7O2.ClH/c1-32(2)23(35)33-12-11-20(19(15-33)16-7-5-4-6-8-16)28-14-17-13-18(9-10-21(17)36-3)34-22(24(25,26)27)29-30-31-34;/h4-10,13,19-20,28H,11-12,14-15H2,1-3H3;1H/t19-,20-;/m0./s1
InChIKeyJNEVGDARMJGANM-FKLPMGAJSA-N
XLogP3.74
TPSA88.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.99
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methylamino]-N,N-dimethyl-3-phenylpiperidine-1-carboxamide;hydrochloride?
The IUPAC name of (3R,4S)-4-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methylamino]-N,N-dimethyl-3-phenylpiperidine-1-carboxamide;hydrochloride (CID 57390402) is (3R,4S)-4-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methylamino]-N,N-dimethyl-3-phenylpiperidine-1-carboxamide;hydrochloride.
What is the SMILES notation for (3R,4S)-4-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methylamino]-N,N-dimethyl-3-phenylpiperidine-1-carboxamide;hydrochloride?
The canonical SMILES for (3R,4S)-4-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methylamino]-N,N-dimethyl-3-phenylpiperidine-1-carboxamide;hydrochloride is COc1ccc(-n2nnnc2C(F)(F)F)cc1CN[C@H]1CCN(C(=O)N(C)C)C[C@H]1c1ccccc1.Cl.
What is the InChIKey of (3R,4S)-4-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methylamino]-N,N-dimethyl-3-phenylpiperidine-1-carboxamide;hydrochloride?
The InChIKey is JNEVGDARMJGANM-FKLPMGAJSA-N. The full InChI is InChI=1S/C24H28F3N7O2.ClH/c1-32(2)23(35)33-12-11-20(19(15-33)16-7-5-4-6-8-16)28-14-17-13-18(9-10-21(17)36-3)34-22(24(25,26)27)29-30-31-34;/h4-10,13,19-20,28H,11-12,14-15H2,1-3H3;1H/t19-,20-;/m0./s1.
What are the key properties of (3R,4S)-4-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methylamino]-N,N-dimethyl-3-phenylpiperidine-1-carboxamide;hydrochloride?
(3R,4S)-4-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methylamino]-N,N-dimethyl-3-phenylpiperidine-1-carboxamide;hydrochloride has a molecular weight of 539.99 g/mol, XLogP of 3.74, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methylamino]-N,N-dimethyl-3-phenylpiperidine-1-carboxamide;hydrochloride is sourced from PubChem (CID 57390402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).