N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-fluoro-2-methylphenyl)-1-(3-hydroxypropyl)-N-methylpiperidine-4-carboxamide;hydrochloride

C26H30ClF7N2O2 — CID 87762793

IUPACN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-fluoro-2-methylphenyl)-1-(3-hydroxypropyl)-N-methylpiperidine-4-carboxamide;hydrochloride
SMILESCc1cc(F)ccc1C1CN(CCCO)CCC1C(=O)N(C)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1.Cl
InChIInChI=1S/C26H29F7N2O2.ClH/c1-16-10-20(27)4-5-21(16)23-15-35(7-3-9-36)8-6-22(23)24(37)34(2)14-17-11-18(25(28,29)30)13-19(12-17)26(31,32)33;/h4-5,10-13,22-23,36H,3,6-9,14-15H2,1-2H3;1H
InChIKeyPRJXRIMNARTDQH-UHFFFAOYSA-N
MW570.98 g/mol
LogP6.04
Rot. Bonds7

About N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-fluoro-2-methylphenyl)-1-(3-hydroxypropyl)-N-methylpiperidine-4-carboxamide;hydrochloride

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-fluoro-2-methylphenyl)-1-(3-hydroxypropyl)-N-methylpiperidine-4-carboxamide;hydrochloride (PubChem CID 87762793) has the molecular formula C26H30ClF7N2O2 and a molecular weight of 570.98 g/mol. Its IUPAC name is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-fluoro-2-methylphenyl)-1-(3-hydroxypropyl)-N-methylpiperidine-4-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-fluoro-2-methylphenyl)-1-(3-hydroxypropyl)-N-methylpiperidine-4-carboxamide;hydrochloride
PubChem CID87762793
Molecular FormulaC26H30ClF7N2O2
Molecular Weight570.98 g/mol
Exact Mass570.19
IUPAC NameN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-fluoro-2-methylphenyl)-1-(3-hydroxypropyl)-N-methylpiperidine-4-carboxamide;hydrochloride
SMILESCc1cc(F)ccc1C1CN(CCCO)CCC1C(=O)N(C)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1.Cl
InChIInChI=1S/C26H29F7N2O2.ClH/c1-16-10-20(27)4-5-21(16)23-15-35(7-3-9-36)8-6-22(23)24(37)34(2)14-17-11-18(25(28,29)30)13-19(12-17)26(31,32)33;/h4-5,10-13,22-23,36H,3,6-9,14-15H2,1-2H3;1H
InChIKeyPRJXRIMNARTDQH-UHFFFAOYSA-N
XLogP6.04
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.98
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-fluoro-2-methylphenyl)-1-(3-hydroxypropyl)-N-methylpiperidine-4-carboxamide;hydrochloride?
The IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-fluoro-2-methylphenyl)-1-(3-hydroxypropyl)-N-methylpiperidine-4-carboxamide;hydrochloride (CID 87762793) is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-fluoro-2-methylphenyl)-1-(3-hydroxypropyl)-N-methylpiperidine-4-carboxamide;hydrochloride.
What is the SMILES notation for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-fluoro-2-methylphenyl)-1-(3-hydroxypropyl)-N-methylpiperidine-4-carboxamide;hydrochloride?
The canonical SMILES for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-fluoro-2-methylphenyl)-1-(3-hydroxypropyl)-N-methylpiperidine-4-carboxamide;hydrochloride is Cc1cc(F)ccc1C1CN(CCCO)CCC1C(=O)N(C)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1.Cl.
What is the InChIKey of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-fluoro-2-methylphenyl)-1-(3-hydroxypropyl)-N-methylpiperidine-4-carboxamide;hydrochloride?
The InChIKey is PRJXRIMNARTDQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F7N2O2.ClH/c1-16-10-20(27)4-5-21(16)23-15-35(7-3-9-36)8-6-22(23)24(37)34(2)14-17-11-18(25(28,29)30)13-19(12-17)26(31,32)33;/h4-5,10-13,22-23,36H,3,6-9,14-15H2,1-2H3;1H.
What are the key properties of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-fluoro-2-methylphenyl)-1-(3-hydroxypropyl)-N-methylpiperidine-4-carboxamide;hydrochloride?
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-fluoro-2-methylphenyl)-1-(3-hydroxypropyl)-N-methylpiperidine-4-carboxamide;hydrochloride has a molecular weight of 570.98 g/mol, XLogP of 6.04, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-fluoro-2-methylphenyl)-1-(3-hydroxypropyl)-N-methylpiperidine-4-carboxamide;hydrochloride is sourced from PubChem (CID 87762793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).