N-[2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-5-(trifluoromethyl)phenyl]-3-methoxybenzamide

C25H21ClF6N4O2 — CID 3611768

IUPACN-[2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-5-(trifluoromethyl)phenyl]-3-methoxybenzamide
SMILESCOc1cccc(C(=O)Nc2cc(C(F)(F)F)ccc2N2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)c1
InChIInChI=1S/C25H21ClF6N4O2/c1-38-18-4-2-3-15(11-18)23(37)34-20-13-16(24(27,28)29)5-6-21(20)35-7-9-36(10-8-35)22-19(26)12-17(14-33-22)25(30,31)32/h2-6,11-14H,7-10H2,1H3,(H,34,37)
InChIKeyMOKGKQCVEWJSCM-UHFFFAOYSA-N
MW558.91 g/mol
LogP6.36
Rot. Bonds5

About N-[2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-5-(trifluoromethyl)phenyl]-3-methoxybenzamide

N-[2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-5-(trifluoromethyl)phenyl]-3-methoxybenzamide (PubChem CID 3611768) has the molecular formula C25H21ClF6N4O2 and a molecular weight of 558.91 g/mol. Its IUPAC name is N-[2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-5-(trifluoromethyl)phenyl]-3-methoxybenzamide.

Molecular Properties

Compound NameN-[2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-5-(trifluoromethyl)phenyl]-3-methoxybenzamide
PubChem CID3611768
Molecular FormulaC25H21ClF6N4O2
Molecular Weight558.91 g/mol
Exact Mass558.13
IUPAC NameN-[2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-5-(trifluoromethyl)phenyl]-3-methoxybenzamide
SMILESCOc1cccc(C(=O)Nc2cc(C(F)(F)F)ccc2N2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)c1
InChIInChI=1S/C25H21ClF6N4O2/c1-38-18-4-2-3-15(11-18)23(37)34-20-13-16(24(27,28)29)5-6-21(20)35-7-9-36(10-8-35)22-19(26)12-17(14-33-22)25(30,31)32/h2-6,11-14H,7-10H2,1H3,(H,34,37)
InChIKeyMOKGKQCVEWJSCM-UHFFFAOYSA-N
XLogP6.36
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.91
LogP ≤ 56.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3,4-dimethoxy-N-[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]benzamide
CID 5299498
3-fluoro-N-[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]benzamide
CID 1194264
N-[4-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]phenyl]benzamide
CID 55534638
3-methoxy-N-[2-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]benzamide
CID 4880939
ethyl N-[3-[2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-5-(trifluoromethyl)anilino]-2-cyanoprop-2-enoyl]carbamate
CID 3444514
4-ethoxy-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]benzamide
CID 1395997
[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-(6-methoxyquinolin-2-yl)methanone
CID 24584235
N-(5-fluoro-2-morpholin-4-ylphenyl)-3-methoxybenzamide
CID 113092691
1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-2-[(3-methoxyphenyl)methoxy]ethanone
CID 46469484
3-chloro-N-[2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-oxoethyl]benzamide
CID 27826541
N-[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-1,3-benzothiazole-6-carboxamide
CID 37442200
3-[[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]amino]-1-(3-methoxyphenyl)pyrrolidine-2,5-dione
CID 5300233

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-5-(trifluoromethyl)phenyl]-3-methoxybenzamide?
The IUPAC name of N-[2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-5-(trifluoromethyl)phenyl]-3-methoxybenzamide (CID 3611768) is N-[2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-5-(trifluoromethyl)phenyl]-3-methoxybenzamide.
What is the SMILES notation for N-[2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-5-(trifluoromethyl)phenyl]-3-methoxybenzamide?
The canonical SMILES for N-[2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-5-(trifluoromethyl)phenyl]-3-methoxybenzamide is COc1cccc(C(=O)Nc2cc(C(F)(F)F)ccc2N2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)c1.
What is the InChIKey of N-[2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-5-(trifluoromethyl)phenyl]-3-methoxybenzamide?
The InChIKey is MOKGKQCVEWJSCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClF6N4O2/c1-38-18-4-2-3-15(11-18)23(37)34-20-13-16(24(27,28)29)5-6-21(20)35-7-9-36(10-8-35)22-19(26)12-17(14-33-22)25(30,31)32/h2-6,11-14H,7-10H2,1H3,(H,34,37).
What are the key properties of N-[2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-5-(trifluoromethyl)phenyl]-3-methoxybenzamide?
N-[2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-5-(trifluoromethyl)phenyl]-3-methoxybenzamide has a molecular weight of 558.91 g/mol, XLogP of 6.36, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-5-(trifluoromethyl)phenyl]-3-methoxybenzamide is sourced from PubChem (CID 3611768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).