N-[(4-chloro-2-methoxyphenyl)-(4-chlorophenyl)methyl]-3-[4-(4-quinolin-5-yltriazol-1-yl)piperidine-1-carbonyl]benzamide

C38H32Cl2N6O3 — CID 166354520

IUPACN-[(4-chloro-2-methoxyphenyl)-(4-chlorophenyl)methyl]-3-[4-(4-quinolin-5-yltriazol-1-yl)piperidine-1-carbonyl]benzamide
SMILESCOc1cc(Cl)ccc1C(NC(=O)c1cccc(C(=O)N2CCC(n3cc(-c4cccc5ncccc45)nn3)CC2)c1)c1ccc(Cl)cc1
InChIInChI=1S/C38H32Cl2N6O3/c1-49-35-22-28(40)14-15-32(35)36(24-10-12-27(39)13-11-24)42-37(47)25-5-2-6-26(21-25)38(48)45-19-16-29(17-20-45)46-23-34(43-44-46)31-7-3-9-33-30(31)8-4-18-41-33/h2-15,18,21-23,29,36H,16-17,19-20H2,1H3,(H,42,47)
InChIKeyLAYZIMZVZHUWGR-UHFFFAOYSA-N
MW691.62 g/mol
LogP7.81
Rot. Bonds8

About N-[(4-chloro-2-methoxyphenyl)-(4-chlorophenyl)methyl]-3-[4-(4-quinolin-5-yltriazol-1-yl)piperidine-1-carbonyl]benzamide

N-[(4-chloro-2-methoxyphenyl)-(4-chlorophenyl)methyl]-3-[4-(4-quinolin-5-yltriazol-1-yl)piperidine-1-carbonyl]benzamide (PubChem CID 166354520) has the molecular formula C38H32Cl2N6O3 and a molecular weight of 691.62 g/mol. Its IUPAC name is N-[(4-chloro-2-methoxyphenyl)-(4-chlorophenyl)methyl]-3-[4-(4-quinolin-5-yltriazol-1-yl)piperidine-1-carbonyl]benzamide.

Molecular Properties

Compound NameN-[(4-chloro-2-methoxyphenyl)-(4-chlorophenyl)methyl]-3-[4-(4-quinolin-5-yltriazol-1-yl)piperidine-1-carbonyl]benzamide
PubChem CID166354520
Molecular FormulaC38H32Cl2N6O3
Molecular Weight691.62 g/mol
Exact Mass690.19
IUPAC NameN-[(4-chloro-2-methoxyphenyl)-(4-chlorophenyl)methyl]-3-[4-(4-quinolin-5-yltriazol-1-yl)piperidine-1-carbonyl]benzamide
SMILESCOc1cc(Cl)ccc1C(NC(=O)c1cccc(C(=O)N2CCC(n3cc(-c4cccc5ncccc45)nn3)CC2)c1)c1ccc(Cl)cc1
InChIInChI=1S/C38H32Cl2N6O3/c1-49-35-22-28(40)14-15-32(35)36(24-10-12-27(39)13-11-24)42-37(47)25-5-2-6-26(21-25)38(48)45-19-16-29(17-20-45)46-23-34(43-44-46)31-7-3-9-33-30(31)8-4-18-41-33/h2-15,18,21-23,29,36H,16-17,19-20H2,1H3,(H,42,47)
InChIKeyLAYZIMZVZHUWGR-UHFFFAOYSA-N
XLogP7.81
TPSA102.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.62
LogP ≤ 57.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(4-chloro-2-methoxyphenyl)-(4-chlorophenyl)methyl]-3-[4-(4-quinolin-5-yltriazol-1-yl)piperidine-1-carbonyl]benzamide?
The IUPAC name of N-[(4-chloro-2-methoxyphenyl)-(4-chlorophenyl)methyl]-3-[4-(4-quinolin-5-yltriazol-1-yl)piperidine-1-carbonyl]benzamide (CID 166354520) is N-[(4-chloro-2-methoxyphenyl)-(4-chlorophenyl)methyl]-3-[4-(4-quinolin-5-yltriazol-1-yl)piperidine-1-carbonyl]benzamide.
What is the SMILES notation for N-[(4-chloro-2-methoxyphenyl)-(4-chlorophenyl)methyl]-3-[4-(4-quinolin-5-yltriazol-1-yl)piperidine-1-carbonyl]benzamide?
The canonical SMILES for N-[(4-chloro-2-methoxyphenyl)-(4-chlorophenyl)methyl]-3-[4-(4-quinolin-5-yltriazol-1-yl)piperidine-1-carbonyl]benzamide is COc1cc(Cl)ccc1C(NC(=O)c1cccc(C(=O)N2CCC(n3cc(-c4cccc5ncccc45)nn3)CC2)c1)c1ccc(Cl)cc1.
What is the InChIKey of N-[(4-chloro-2-methoxyphenyl)-(4-chlorophenyl)methyl]-3-[4-(4-quinolin-5-yltriazol-1-yl)piperidine-1-carbonyl]benzamide?
The InChIKey is LAYZIMZVZHUWGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H32Cl2N6O3/c1-49-35-22-28(40)14-15-32(35)36(24-10-12-27(39)13-11-24)42-37(47)25-5-2-6-26(21-25)38(48)45-19-16-29(17-20-45)46-23-34(43-44-46)31-7-3-9-33-30(31)8-4-18-41-33/h2-15,18,21-23,29,36H,16-17,19-20H2,1H3,(H,42,47).
What are the key properties of N-[(4-chloro-2-methoxyphenyl)-(4-chlorophenyl)methyl]-3-[4-(4-quinolin-5-yltriazol-1-yl)piperidine-1-carbonyl]benzamide?
N-[(4-chloro-2-methoxyphenyl)-(4-chlorophenyl)methyl]-3-[4-(4-quinolin-5-yltriazol-1-yl)piperidine-1-carbonyl]benzamide has a molecular weight of 691.62 g/mol, XLogP of 7.81, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chloro-2-methoxyphenyl)-(4-chlorophenyl)methyl]-3-[4-(4-quinolin-5-yltriazol-1-yl)piperidine-1-carbonyl]benzamide is sourced from PubChem (CID 166354520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).