N-[4-chloro-3-[(3-chlorobenzoyl)amino]phenyl]-6-[(3R,5S)-3,5-dimethylpiperazin-1-yl]pyridine-3-carboxamide

C25H25Cl2N5O2 — CID 16731271

IUPACN-[4-chloro-3-[(3-chlorobenzoyl)amino]phenyl]-6-[(3R,5S)-3,5-dimethylpiperazin-1-yl]pyridine-3-carboxamide
SMILESC[C@@H]1CN(c2ccc(C(=O)Nc3ccc(Cl)c(NC(=O)c4cccc(Cl)c4)c3)cn2)C[C@H](C)N1
InChIInChI=1S/C25H25Cl2N5O2/c1-15-13-32(14-16(2)29-15)23-9-6-18(12-28-23)25(34)30-20-7-8-21(27)22(11-20)31-24(33)17-4-3-5-19(26)10-17/h3-12,15-16,29H,13-14H2,1-2H3,(H,30,34)(H,31,33)/t15-,16+
InChIKeyMUDSTASCLPLIBL-IYBDPMFKSA-N
MW498.41 g/mol
LogP5.08
Rot. Bonds5

About N-[4-chloro-3-[(3-chlorobenzoyl)amino]phenyl]-6-[(3R,5S)-3,5-dimethylpiperazin-1-yl]pyridine-3-carboxamide

N-[4-chloro-3-[(3-chlorobenzoyl)amino]phenyl]-6-[(3R,5S)-3,5-dimethylpiperazin-1-yl]pyridine-3-carboxamide (PubChem CID 16731271) has the molecular formula C25H25Cl2N5O2 and a molecular weight of 498.41 g/mol. Its IUPAC name is N-[4-chloro-3-[(3-chlorobenzoyl)amino]phenyl]-6-[(3R,5S)-3,5-dimethylpiperazin-1-yl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[4-chloro-3-[(3-chlorobenzoyl)amino]phenyl]-6-[(3R,5S)-3,5-dimethylpiperazin-1-yl]pyridine-3-carboxamide
PubChem CID16731271
Molecular FormulaC25H25Cl2N5O2
Molecular Weight498.41 g/mol
Exact Mass497.14
IUPAC NameN-[4-chloro-3-[(3-chlorobenzoyl)amino]phenyl]-6-[(3R,5S)-3,5-dimethylpiperazin-1-yl]pyridine-3-carboxamide
SMILESC[C@@H]1CN(c2ccc(C(=O)Nc3ccc(Cl)c(NC(=O)c4cccc(Cl)c4)c3)cn2)C[C@H](C)N1
InChIInChI=1S/C25H25Cl2N5O2/c1-15-13-32(14-16(2)29-15)23-9-6-18(12-28-23)25(34)30-20-7-8-21(27)22(11-20)31-24(33)17-4-3-5-19(26)10-17/h3-12,15-16,29H,13-14H2,1-2H3,(H,30,34)(H,31,33)/t15-,16+
InChIKeyMUDSTASCLPLIBL-IYBDPMFKSA-N
XLogP5.08
TPSA86.36 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.41
LogP ≤ 55.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-[(3-chlorobenzoyl)amino]phenyl]-6-[(3R,5S)-3,5-dimethylpiperazin-1-yl]pyridine-3-carboxamide?
The IUPAC name of N-[4-chloro-3-[(3-chlorobenzoyl)amino]phenyl]-6-[(3R,5S)-3,5-dimethylpiperazin-1-yl]pyridine-3-carboxamide (CID 16731271) is N-[4-chloro-3-[(3-chlorobenzoyl)amino]phenyl]-6-[(3R,5S)-3,5-dimethylpiperazin-1-yl]pyridine-3-carboxamide.
What is the SMILES notation for N-[4-chloro-3-[(3-chlorobenzoyl)amino]phenyl]-6-[(3R,5S)-3,5-dimethylpiperazin-1-yl]pyridine-3-carboxamide?
The canonical SMILES for N-[4-chloro-3-[(3-chlorobenzoyl)amino]phenyl]-6-[(3R,5S)-3,5-dimethylpiperazin-1-yl]pyridine-3-carboxamide is C[C@@H]1CN(c2ccc(C(=O)Nc3ccc(Cl)c(NC(=O)c4cccc(Cl)c4)c3)cn2)C[C@H](C)N1.
What is the InChIKey of N-[4-chloro-3-[(3-chlorobenzoyl)amino]phenyl]-6-[(3R,5S)-3,5-dimethylpiperazin-1-yl]pyridine-3-carboxamide?
The InChIKey is MUDSTASCLPLIBL-IYBDPMFKSA-N. The full InChI is InChI=1S/C25H25Cl2N5O2/c1-15-13-32(14-16(2)29-15)23-9-6-18(12-28-23)25(34)30-20-7-8-21(27)22(11-20)31-24(33)17-4-3-5-19(26)10-17/h3-12,15-16,29H,13-14H2,1-2H3,(H,30,34)(H,31,33)/t15-,16+.
What are the key properties of N-[4-chloro-3-[(3-chlorobenzoyl)amino]phenyl]-6-[(3R,5S)-3,5-dimethylpiperazin-1-yl]pyridine-3-carboxamide?
N-[4-chloro-3-[(3-chlorobenzoyl)amino]phenyl]-6-[(3R,5S)-3,5-dimethylpiperazin-1-yl]pyridine-3-carboxamide has a molecular weight of 498.41 g/mol, XLogP of 5.08, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-3-[(3-chlorobenzoyl)amino]phenyl]-6-[(3R,5S)-3,5-dimethylpiperazin-1-yl]pyridine-3-carboxamide is sourced from PubChem (CID 16731271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).