N-benzyl-1-[1-[3,5-bis(trifluoromethyl)benzoyl]piperidin-4-yl]-N-methylpiperidine-4-carboxamide

C28H31F6N3O2 — CID 42693650

IUPACN-benzyl-1-[1-[3,5-bis(trifluoromethyl)benzoyl]piperidin-4-yl]-N-methylpiperidine-4-carboxamide
SMILESCN(Cc1ccccc1)C(=O)C1CCN(C2CCN(C(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)CC2)CC1
InChIInChI=1S/C28H31F6N3O2/c1-35(18-19-5-3-2-4-6-19)25(38)20-7-11-36(12-8-20)24-9-13-37(14-10-24)26(39)21-15-22(27(29,30)31)17-23(16-21)28(32,33)34/h2-6,15-17,20,24H,7-14,18H2,1H3
InChIKeyADXJGFRBWDYUGU-UHFFFAOYSA-N
MW555.56 g/mol
LogP5.70
Rot. Bonds5

About N-benzyl-1-[1-[3,5-bis(trifluoromethyl)benzoyl]piperidin-4-yl]-N-methylpiperidine-4-carboxamide

N-benzyl-1-[1-[3,5-bis(trifluoromethyl)benzoyl]piperidin-4-yl]-N-methylpiperidine-4-carboxamide (PubChem CID 42693650) has the molecular formula C28H31F6N3O2 and a molecular weight of 555.56 g/mol. Its IUPAC name is N-benzyl-1-[1-[3,5-bis(trifluoromethyl)benzoyl]piperidin-4-yl]-N-methylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-benzyl-1-[1-[3,5-bis(trifluoromethyl)benzoyl]piperidin-4-yl]-N-methylpiperidine-4-carboxamide
PubChem CID42693650
Molecular FormulaC28H31F6N3O2
Molecular Weight555.56 g/mol
Exact Mass555.23
IUPAC NameN-benzyl-1-[1-[3,5-bis(trifluoromethyl)benzoyl]piperidin-4-yl]-N-methylpiperidine-4-carboxamide
SMILESCN(Cc1ccccc1)C(=O)C1CCN(C2CCN(C(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)CC2)CC1
InChIInChI=1S/C28H31F6N3O2/c1-35(18-19-5-3-2-4-6-19)25(38)20-7-11-36(12-8-20)24-9-13-37(14-10-24)26(39)21-15-22(27(29,30)31)17-23(16-21)28(32,33)34/h2-6,15-17,20,24H,7-14,18H2,1H3
InChIKeyADXJGFRBWDYUGU-UHFFFAOYSA-N
XLogP5.70
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.56
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-benzyl-1-[1-(3-chlorobenzoyl)piperidin-4-yl]-N-methylpiperidine-4-carboxamide
CID 42693664
N-benzyl-1-[1-(cyclobutanecarbonyl)piperidin-4-yl]-N-methylpiperidine-4-carboxamide
CID 42693651
N-benzyl-1-[1-(2-chloroacetyl)piperidin-4-yl]-N-methylpiperidine-4-carboxamide
CID 42693619
N-benzyl-1-[1-(2,6-dimethoxybenzoyl)piperidin-4-yl]-N-methylpiperidine-4-carboxamide
CID 42693670
N-benzyl-1-(4-chlorobenzoyl)-N-methylpiperidine-4-carboxamide
CID 17119215
N-benzyl-N-methyl-1-[1-[(E)-3-phenylprop-2-enoyl]piperidin-4-yl]piperidine-4-carboxamide
CID 42693660
N-benzyl-1-(furan-3-carbonyl)-N-methylpiperidine-4-carboxamide
CID 35552274
N-benzyl-N-methyl-1-[1-[(3R)-3,5,5-trimethylhexanoyl]piperidin-4-yl]piperidine-4-carboxamide
CID 93016800
[3,5-bis(trifluoromethyl)phenyl]-(4-phenylpiperidin-1-yl)methanone
CID 44765726
[4-[4-[2-benzyl-1-[3,5-bis(trifluoromethyl)benzoyl]piperidin-4-yl]piperazin-1-yl]piperidin-1-yl]-(2-hydroxyphenyl)methanone
CID 10009960
1-[1-[3,5-bis(trifluoromethyl)benzoyl]piperidin-4-yl]-N-(4-methoxyphenyl)piperidine-4-carboxamide
CID 42881229
1-(3,5-dimethoxybenzoyl)-N-[(4-methoxyphenyl)methyl]-N-methylpiperidine-4-carboxamide
CID 55719859

Frequently Asked Questions

What is the IUPAC name of N-benzyl-1-[1-[3,5-bis(trifluoromethyl)benzoyl]piperidin-4-yl]-N-methylpiperidine-4-carboxamide?
The IUPAC name of N-benzyl-1-[1-[3,5-bis(trifluoromethyl)benzoyl]piperidin-4-yl]-N-methylpiperidine-4-carboxamide (CID 42693650) is N-benzyl-1-[1-[3,5-bis(trifluoromethyl)benzoyl]piperidin-4-yl]-N-methylpiperidine-4-carboxamide.
What is the SMILES notation for N-benzyl-1-[1-[3,5-bis(trifluoromethyl)benzoyl]piperidin-4-yl]-N-methylpiperidine-4-carboxamide?
The canonical SMILES for N-benzyl-1-[1-[3,5-bis(trifluoromethyl)benzoyl]piperidin-4-yl]-N-methylpiperidine-4-carboxamide is CN(Cc1ccccc1)C(=O)C1CCN(C2CCN(C(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)CC2)CC1.
What is the InChIKey of N-benzyl-1-[1-[3,5-bis(trifluoromethyl)benzoyl]piperidin-4-yl]-N-methylpiperidine-4-carboxamide?
The InChIKey is ADXJGFRBWDYUGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F6N3O2/c1-35(18-19-5-3-2-4-6-19)25(38)20-7-11-36(12-8-20)24-9-13-37(14-10-24)26(39)21-15-22(27(29,30)31)17-23(16-21)28(32,33)34/h2-6,15-17,20,24H,7-14,18H2,1H3.
What are the key properties of N-benzyl-1-[1-[3,5-bis(trifluoromethyl)benzoyl]piperidin-4-yl]-N-methylpiperidine-4-carboxamide?
N-benzyl-1-[1-[3,5-bis(trifluoromethyl)benzoyl]piperidin-4-yl]-N-methylpiperidine-4-carboxamide has a molecular weight of 555.56 g/mol, XLogP of 5.70, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-1-[1-[3,5-bis(trifluoromethyl)benzoyl]piperidin-4-yl]-N-methylpiperidine-4-carboxamide is sourced from PubChem (CID 42693650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).