2-chloro-1-N-(4-chloro-3-pyridin-2-ylphenyl)-4-N-[2-[(2S)-oxolan-2-yl]ethyl]benzene-1,4-dicarboxamide

C25H23Cl2N3O3 — CID 170123871

IUPAC2-chloro-1-N-(4-chloro-3-pyridin-2-ylphenyl)-4-N-[2-[(2S)-oxolan-2-yl]ethyl]benzene-1,4-dicarboxamide
SMILESO=C(NCC[C@@H]1CCCO1)c1ccc(C(=O)Nc2ccc(Cl)c(-c3ccccn3)c2)c(Cl)c1
InChIInChI=1S/C25H23Cl2N3O3/c26-21-9-7-17(15-20(21)23-5-1-2-11-28-23)30-25(32)19-8-6-16(14-22(19)27)24(31)29-12-10-18-4-3-13-33-18/h1-2,5-9,11,14-15,18H,3-4,10,12-13H2,(H,29,31)(H,30,32)/t18-/m0/s1
InChIKeyPPZHEUKJEZHMST-SFHVURJKSA-N
MW484.38 g/mol
LogP5.61
Rot. Bonds7

About 2-chloro-1-N-(4-chloro-3-pyridin-2-ylphenyl)-4-N-[2-[(2S)-oxolan-2-yl]ethyl]benzene-1,4-dicarboxamide

2-chloro-1-N-(4-chloro-3-pyridin-2-ylphenyl)-4-N-[2-[(2S)-oxolan-2-yl]ethyl]benzene-1,4-dicarboxamide (PubChem CID 170123871) has the molecular formula C25H23Cl2N3O3 and a molecular weight of 484.38 g/mol. Its IUPAC name is 2-chloro-1-N-(4-chloro-3-pyridin-2-ylphenyl)-4-N-[2-[(2S)-oxolan-2-yl]ethyl]benzene-1,4-dicarboxamide.

Molecular Properties

Compound Name2-chloro-1-N-(4-chloro-3-pyridin-2-ylphenyl)-4-N-[2-[(2S)-oxolan-2-yl]ethyl]benzene-1,4-dicarboxamide
PubChem CID170123871
Molecular FormulaC25H23Cl2N3O3
Molecular Weight484.38 g/mol
Exact Mass483.11
IUPAC Name2-chloro-1-N-(4-chloro-3-pyridin-2-ylphenyl)-4-N-[2-[(2S)-oxolan-2-yl]ethyl]benzene-1,4-dicarboxamide
SMILESO=C(NCC[C@@H]1CCCO1)c1ccc(C(=O)Nc2ccc(Cl)c(-c3ccccn3)c2)c(Cl)c1
InChIInChI=1S/C25H23Cl2N3O3/c26-21-9-7-17(15-20(21)23-5-1-2-11-28-23)30-25(32)19-8-6-16(14-22(19)27)24(31)29-12-10-18-4-3-13-33-18/h1-2,5-9,11,14-15,18H,3-4,10,12-13H2,(H,29,31)(H,30,32)/t18-/m0/s1
InChIKeyPPZHEUKJEZHMST-SFHVURJKSA-N
XLogP5.61
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.38
LogP ≤ 55.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-N-(6-amino-3-pyridinyl)-2-chloro-1-N-(4-chloro-3-pyridin-2-ylphenyl)benzene-1,4-dicarboxamide
CID 58614771
2-chloro-N-(4-chloro-3-pyridin-2-ylphenyl)-4-[N'-(1,2-oxazol-5-yl)carbamimidoyl]benzamide
CID 147378946
2-chloro-1-N-(4-chloro-3-pyridin-2-ylphenyl)-4-N-[(2S)-1-methoxypropan-2-yl]benzene-1,4-dicarboxamide
CID 58614772
3-chloro-N-[2-(oxolan-2-yl)ethyl]pyridine-4-carboxamide
CID 66482577
tert-butyl N-[[3-chloro-4-[(4-chloro-3-pyridin-2-ylphenyl)carbamoyl]phenyl]methyl]carbamate
CID 66877970
2-chloro-N-[3-[[(2S)-oxolan-2-yl]methylcarbamoyl]phenyl]benzamide
CID 26256690
2,4-dichloro-N-[3-(oxolan-2-ylmethylcarbamoyl)phenyl]benzamide
CID 17202248
4-[(4-chloro-3-pyridin-2-ylphenyl)carbamoyl]benzoic acid
CID 66877887
N-(4-chloro-3-pyridin-2-ylphenyl)-4-ethylsulfonyl-2-methylbenzamide
CID 58614661
2-chloro-N-(4-chloro-3-pyridin-2-ylphenyl)-4-(2-hydroxyethylsulfinyl)benzamide
CID 143198912
3-acetamido-N-[2-(oxolan-2-yl)ethyl]benzamide
CID 110745062
2,4-dichloro-N-[4-[[(2S)-oxolan-2-yl]methylcarbamoyl]phenyl]benzamide
CID 40740660

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-N-(4-chloro-3-pyridin-2-ylphenyl)-4-N-[2-[(2S)-oxolan-2-yl]ethyl]benzene-1,4-dicarboxamide?
The IUPAC name of 2-chloro-1-N-(4-chloro-3-pyridin-2-ylphenyl)-4-N-[2-[(2S)-oxolan-2-yl]ethyl]benzene-1,4-dicarboxamide (CID 170123871) is 2-chloro-1-N-(4-chloro-3-pyridin-2-ylphenyl)-4-N-[2-[(2S)-oxolan-2-yl]ethyl]benzene-1,4-dicarboxamide.
What is the SMILES notation for 2-chloro-1-N-(4-chloro-3-pyridin-2-ylphenyl)-4-N-[2-[(2S)-oxolan-2-yl]ethyl]benzene-1,4-dicarboxamide?
The canonical SMILES for 2-chloro-1-N-(4-chloro-3-pyridin-2-ylphenyl)-4-N-[2-[(2S)-oxolan-2-yl]ethyl]benzene-1,4-dicarboxamide is O=C(NCC[C@@H]1CCCO1)c1ccc(C(=O)Nc2ccc(Cl)c(-c3ccccn3)c2)c(Cl)c1.
What is the InChIKey of 2-chloro-1-N-(4-chloro-3-pyridin-2-ylphenyl)-4-N-[2-[(2S)-oxolan-2-yl]ethyl]benzene-1,4-dicarboxamide?
The InChIKey is PPZHEUKJEZHMST-SFHVURJKSA-N. The full InChI is InChI=1S/C25H23Cl2N3O3/c26-21-9-7-17(15-20(21)23-5-1-2-11-28-23)30-25(32)19-8-6-16(14-22(19)27)24(31)29-12-10-18-4-3-13-33-18/h1-2,5-9,11,14-15,18H,3-4,10,12-13H2,(H,29,31)(H,30,32)/t18-/m0/s1.
What are the key properties of 2-chloro-1-N-(4-chloro-3-pyridin-2-ylphenyl)-4-N-[2-[(2S)-oxolan-2-yl]ethyl]benzene-1,4-dicarboxamide?
2-chloro-1-N-(4-chloro-3-pyridin-2-ylphenyl)-4-N-[2-[(2S)-oxolan-2-yl]ethyl]benzene-1,4-dicarboxamide has a molecular weight of 484.38 g/mol, XLogP of 5.61, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-N-(4-chloro-3-pyridin-2-ylphenyl)-4-N-[2-[(2S)-oxolan-2-yl]ethyl]benzene-1,4-dicarboxamide is sourced from PubChem (CID 170123871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).