5-chloro-6-[4-[1-[(4-chloro-3-methylphenyl)methyl]piperidin-4-yl]piperazin-1-yl]-N-[(2,4-difluorophenyl)methyl]pyridine-3-carboxamide

C30H33Cl2F2N5O — CID 143279407

IUPAC5-chloro-6-[4-[1-[(4-chloro-3-methylphenyl)methyl]piperidin-4-yl]piperazin-1-yl]-N-[(2,4-difluorophenyl)methyl]pyridine-3-carboxamide
SMILESCc1cc(CN2CCC(N3CCN(c4ncc(C(=O)NCc5ccc(F)cc5F)cc4Cl)CC3)CC2)ccc1Cl
InChIInChI=1S/C30H33Cl2F2N5O/c1-20-14-21(2-5-26(20)31)19-37-8-6-25(7-9-37)38-10-12-39(13-11-38)29-27(32)15-23(18-35-29)30(40)36-17-22-3-4-24(33)16-28(22)34/h2-5,14-16,18,25H,6-13,17,19H2,1H3,(H,36,40)
InChIKeyOZEDNLBURPWTNJ-UHFFFAOYSA-N
MW588.53 g/mol
LogP5.69
Rot. Bonds7

About 5-chloro-6-[4-[1-[(4-chloro-3-methylphenyl)methyl]piperidin-4-yl]piperazin-1-yl]-N-[(2,4-difluorophenyl)methyl]pyridine-3-carboxamide

5-chloro-6-[4-[1-[(4-chloro-3-methylphenyl)methyl]piperidin-4-yl]piperazin-1-yl]-N-[(2,4-difluorophenyl)methyl]pyridine-3-carboxamide (PubChem CID 143279407) has the molecular formula C30H33Cl2F2N5O and a molecular weight of 588.53 g/mol. Its IUPAC name is 5-chloro-6-[4-[1-[(4-chloro-3-methylphenyl)methyl]piperidin-4-yl]piperazin-1-yl]-N-[(2,4-difluorophenyl)methyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name5-chloro-6-[4-[1-[(4-chloro-3-methylphenyl)methyl]piperidin-4-yl]piperazin-1-yl]-N-[(2,4-difluorophenyl)methyl]pyridine-3-carboxamide
PubChem CID143279407
Molecular FormulaC30H33Cl2F2N5O
Molecular Weight588.53 g/mol
Exact Mass587.20
IUPAC Name5-chloro-6-[4-[1-[(4-chloro-3-methylphenyl)methyl]piperidin-4-yl]piperazin-1-yl]-N-[(2,4-difluorophenyl)methyl]pyridine-3-carboxamide
SMILESCc1cc(CN2CCC(N3CCN(c4ncc(C(=O)NCc5ccc(F)cc5F)cc4Cl)CC3)CC2)ccc1Cl
InChIInChI=1S/C30H33Cl2F2N5O/c1-20-14-21(2-5-26(20)31)19-37-8-6-25(7-9-37)38-10-12-39(13-11-38)29-27(32)15-23(18-35-29)30(40)36-17-22-3-4-24(33)16-28(22)34/h2-5,14-16,18,25H,6-13,17,19H2,1H3,(H,36,40)
InChIKeyOZEDNLBURPWTNJ-UHFFFAOYSA-N
XLogP5.69
TPSA51.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.53
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-6-[4-[1-[(4-chloro-3-methylphenyl)methyl]piperidin-4-yl]piperazin-1-yl]-N-[(2,4-difluorophenyl)methyl]pyridine-3-carboxamide?
The IUPAC name of 5-chloro-6-[4-[1-[(4-chloro-3-methylphenyl)methyl]piperidin-4-yl]piperazin-1-yl]-N-[(2,4-difluorophenyl)methyl]pyridine-3-carboxamide (CID 143279407) is 5-chloro-6-[4-[1-[(4-chloro-3-methylphenyl)methyl]piperidin-4-yl]piperazin-1-yl]-N-[(2,4-difluorophenyl)methyl]pyridine-3-carboxamide.
What is the SMILES notation for 5-chloro-6-[4-[1-[(4-chloro-3-methylphenyl)methyl]piperidin-4-yl]piperazin-1-yl]-N-[(2,4-difluorophenyl)methyl]pyridine-3-carboxamide?
The canonical SMILES for 5-chloro-6-[4-[1-[(4-chloro-3-methylphenyl)methyl]piperidin-4-yl]piperazin-1-yl]-N-[(2,4-difluorophenyl)methyl]pyridine-3-carboxamide is Cc1cc(CN2CCC(N3CCN(c4ncc(C(=O)NCc5ccc(F)cc5F)cc4Cl)CC3)CC2)ccc1Cl.
What is the InChIKey of 5-chloro-6-[4-[1-[(4-chloro-3-methylphenyl)methyl]piperidin-4-yl]piperazin-1-yl]-N-[(2,4-difluorophenyl)methyl]pyridine-3-carboxamide?
The InChIKey is OZEDNLBURPWTNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33Cl2F2N5O/c1-20-14-21(2-5-26(20)31)19-37-8-6-25(7-9-37)38-10-12-39(13-11-38)29-27(32)15-23(18-35-29)30(40)36-17-22-3-4-24(33)16-28(22)34/h2-5,14-16,18,25H,6-13,17,19H2,1H3,(H,36,40).
What are the key properties of 5-chloro-6-[4-[1-[(4-chloro-3-methylphenyl)methyl]piperidin-4-yl]piperazin-1-yl]-N-[(2,4-difluorophenyl)methyl]pyridine-3-carboxamide?
5-chloro-6-[4-[1-[(4-chloro-3-methylphenyl)methyl]piperidin-4-yl]piperazin-1-yl]-N-[(2,4-difluorophenyl)methyl]pyridine-3-carboxamide has a molecular weight of 588.53 g/mol, XLogP of 5.69, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-6-[4-[1-[(4-chloro-3-methylphenyl)methyl]piperidin-4-yl]piperazin-1-yl]-N-[(2,4-difluorophenyl)methyl]pyridine-3-carboxamide is sourced from PubChem (CID 143279407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).