N-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]methyl]-4-[4-[(3R)-3-methylpiperidin-1-yl]piperidine-1-carbonyl]benzamide

C26H30ClF3N4O2 — CID 118182106

IUPACN-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]methyl]-4-[4-[(3R)-3-methylpiperidin-1-yl]piperidine-1-carbonyl]benzamide
SMILESC[C@@H]1CCCN(C2CCN(C(=O)c3ccc(C(=O)NCc4cc(C(F)(F)F)c(Cl)cn4)cc3)CC2)C1
InChIInChI=1S/C26H30ClF3N4O2/c1-17-3-2-10-34(16-17)21-8-11-33(12-9-21)25(36)19-6-4-18(5-7-19)24(35)32-14-20-13-22(26(28,29)30)23(27)15-31-20/h4-7,13,15,17,21H,2-3,8-12,14,16H2,1H3,(H,32,35)/t17-/m1/s1
InChIKeyYCZNECXXVSQBTJ-QGZVFWFLSA-N
MW523.00 g/mol
LogP5.02
Rot. Bonds5

About N-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]methyl]-4-[4-[(3R)-3-methylpiperidin-1-yl]piperidine-1-carbonyl]benzamide

N-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]methyl]-4-[4-[(3R)-3-methylpiperidin-1-yl]piperidine-1-carbonyl]benzamide (PubChem CID 118182106) has the molecular formula C26H30ClF3N4O2 and a molecular weight of 523.00 g/mol. Its IUPAC name is N-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]methyl]-4-[4-[(3R)-3-methylpiperidin-1-yl]piperidine-1-carbonyl]benzamide.

Molecular Properties

Compound NameN-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]methyl]-4-[4-[(3R)-3-methylpiperidin-1-yl]piperidine-1-carbonyl]benzamide
PubChem CID118182106
Molecular FormulaC26H30ClF3N4O2
Molecular Weight523.00 g/mol
Exact Mass522.20
IUPAC NameN-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]methyl]-4-[4-[(3R)-3-methylpiperidin-1-yl]piperidine-1-carbonyl]benzamide
SMILESC[C@@H]1CCCN(C2CCN(C(=O)c3ccc(C(=O)NCc4cc(C(F)(F)F)c(Cl)cn4)cc3)CC2)C1
InChIInChI=1S/C26H30ClF3N4O2/c1-17-3-2-10-34(16-17)21-8-11-33(12-9-21)25(36)19-6-4-18(5-7-19)24(35)32-14-20-13-22(26(28,29)30)23(27)15-31-20/h4-7,13,15,17,21H,2-3,8-12,14,16H2,1H3,(H,32,35)/t17-/m1/s1
InChIKeyYCZNECXXVSQBTJ-QGZVFWFLSA-N
XLogP5.02
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.00
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2-chloro-4-pyridinyl)methyl]-4-[4-(3-methylpiperidin-1-yl)piperidine-1-carbonyl]benzamide;2,2,2-trifluoroacetic acid
CID 122652139
N-[(2-chloro-3-pyridinyl)methyl]-4-[4-[(3R)-3-methylpiperidin-1-yl]piperidine-1-carbonyl]benzamide;2,2,2-trifluoroacetic acid
CID 122652194
N-[(3-fluoro-2-pyridinyl)methyl]-4-[4-[(3R)-3-methylpiperidin-1-yl]piperidine-1-carbonyl]benzamide
CID 118182069
N-[(2,6-difluorophenyl)methyl]-4-[4-(3-methylpiperidin-1-yl)piperidine-1-carbonyl]benzamide
CID 123562114
N-[2-(3-chlorophenyl)propan-2-yl]-4-[4-(3-methylpiperidin-1-yl)piperidine-1-carbonyl]benzamide;2,2,2-trifluoroacetic acid
CID 122652154
(3-chlorophenyl)-[4-[(3S)-3-methylpiperidin-1-yl]piperidin-1-yl]methanone
CID 807187
[4-(3-methylpiperidin-1-yl)piperidin-1-yl]-(4-phenylphenyl)methanone;oxalic acid
CID 90483458
(3-chlorophenyl)-[4-(3-methylpiperidin-1-yl)piperidin-1-yl]methanone;oxalic acid
CID 2911932
N-ethyl-N-(2-methoxyethyl)-4-[4-(3-methylpiperidin-1-yl)piperidine-1-carbonyl]benzamide;2,2,2-trifluoroacetic acid
CID 122652145
(4-chloro-3-fluorophenyl)-[4-[(3S)-3-hydroxypiperidin-1-yl]piperidin-1-yl]methanone
CID 95713393
[6-(1-hydroxybutan-2-ylamino)-3-pyridinyl]-[4-(3-methylpiperidin-1-yl)piperidin-1-yl]methanone
CID 123582810
[4-(3-methylpiperidin-1-yl)piperidin-1-yl]-(6-morpholin-4-yl-3-pyridinyl)methanone
CID 123921823

Frequently Asked Questions

What is the IUPAC name of N-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]methyl]-4-[4-[(3R)-3-methylpiperidin-1-yl]piperidine-1-carbonyl]benzamide?
The IUPAC name of N-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]methyl]-4-[4-[(3R)-3-methylpiperidin-1-yl]piperidine-1-carbonyl]benzamide (CID 118182106) is N-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]methyl]-4-[4-[(3R)-3-methylpiperidin-1-yl]piperidine-1-carbonyl]benzamide.
What is the SMILES notation for N-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]methyl]-4-[4-[(3R)-3-methylpiperidin-1-yl]piperidine-1-carbonyl]benzamide?
The canonical SMILES for N-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]methyl]-4-[4-[(3R)-3-methylpiperidin-1-yl]piperidine-1-carbonyl]benzamide is C[C@@H]1CCCN(C2CCN(C(=O)c3ccc(C(=O)NCc4cc(C(F)(F)F)c(Cl)cn4)cc3)CC2)C1.
What is the InChIKey of N-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]methyl]-4-[4-[(3R)-3-methylpiperidin-1-yl]piperidine-1-carbonyl]benzamide?
The InChIKey is YCZNECXXVSQBTJ-QGZVFWFLSA-N. The full InChI is InChI=1S/C26H30ClF3N4O2/c1-17-3-2-10-34(16-17)21-8-11-33(12-9-21)25(36)19-6-4-18(5-7-19)24(35)32-14-20-13-22(26(28,29)30)23(27)15-31-20/h4-7,13,15,17,21H,2-3,8-12,14,16H2,1H3,(H,32,35)/t17-/m1/s1.
What are the key properties of N-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]methyl]-4-[4-[(3R)-3-methylpiperidin-1-yl]piperidine-1-carbonyl]benzamide?
N-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]methyl]-4-[4-[(3R)-3-methylpiperidin-1-yl]piperidine-1-carbonyl]benzamide has a molecular weight of 523.00 g/mol, XLogP of 5.02, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]methyl]-4-[4-[(3R)-3-methylpiperidin-1-yl]piperidine-1-carbonyl]benzamide is sourced from PubChem (CID 118182106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).