4-[3-chloro-5-[(1S)-1,2-dihydroxyethyl]-2-pyridinyl]-4-fluoro-N-(6-methyl-1H-benzimidazol-2-yl)piperidine-1-carboxamide

C21H23ClFN5O3 — CID 134212523

IUPAC4-[3-chloro-5-[(1S)-1,2-dihydroxyethyl]-2-pyridinyl]-4-fluoro-N-(6-methyl-1H-benzimidazol-2-yl)piperidine-1-carboxamide
SMILESCc1ccc2nc(NC(=O)N3CCC(F)(c4ncc([C@H](O)CO)cc4Cl)CC3)[nH]c2c1
InChIInChI=1S/C21H23ClFN5O3/c1-12-2-3-15-16(8-12)26-19(25-15)27-20(31)28-6-4-21(23,5-7-28)18-14(22)9-13(10-24-18)17(30)11-29/h2-3,8-10,17,29-30H,4-7,11H2,1H3,(H2,25,26,27,31)/t17-/m1/s1
InChIKeyUVXRKUCMYPBACK-QGZVFWFLSA-N
MW447.90 g/mol
LogP3.44
Rot. Bonds4

About 4-[3-chloro-5-[(1S)-1,2-dihydroxyethyl]-2-pyridinyl]-4-fluoro-N-(6-methyl-1H-benzimidazol-2-yl)piperidine-1-carboxamide

4-[3-chloro-5-[(1S)-1,2-dihydroxyethyl]-2-pyridinyl]-4-fluoro-N-(6-methyl-1H-benzimidazol-2-yl)piperidine-1-carboxamide (PubChem CID 134212523) has the molecular formula C21H23ClFN5O3 and a molecular weight of 447.90 g/mol. Its IUPAC name is 4-[3-chloro-5-[(1S)-1,2-dihydroxyethyl]-2-pyridinyl]-4-fluoro-N-(6-methyl-1H-benzimidazol-2-yl)piperidine-1-carboxamide.

Molecular Properties

Compound Name4-[3-chloro-5-[(1S)-1,2-dihydroxyethyl]-2-pyridinyl]-4-fluoro-N-(6-methyl-1H-benzimidazol-2-yl)piperidine-1-carboxamide
PubChem CID134212523
Molecular FormulaC21H23ClFN5O3
Molecular Weight447.90 g/mol
Exact Mass447.15
IUPAC Name4-[3-chloro-5-[(1S)-1,2-dihydroxyethyl]-2-pyridinyl]-4-fluoro-N-(6-methyl-1H-benzimidazol-2-yl)piperidine-1-carboxamide
SMILESCc1ccc2nc(NC(=O)N3CCC(F)(c4ncc([C@H](O)CO)cc4Cl)CC3)[nH]c2c1
InChIInChI=1S/C21H23ClFN5O3/c1-12-2-3-15-16(8-12)26-19(25-15)27-20(31)28-6-4-21(23,5-7-28)18-14(22)9-13(10-24-18)17(30)11-29/h2-3,8-10,17,29-30H,4-7,11H2,1H3,(H2,25,26,27,31)/t17-/m1/s1
InChIKeyUVXRKUCMYPBACK-QGZVFWFLSA-N
XLogP3.44
TPSA114.37 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.90
LogP ≤ 53.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

(R)-(5-chloro-6-(4-(4-(dibenzylamino)-6-(trifluoromethyl)-1H-benzo[d]imidazol-2-yl)-3-methylpiperazin-1-yl)pyridin-3-yl)-methanol
CID 11549037
(R)-1-(5-chloro-6-((R)-3-methyl-4-(6-(trifluoromethyl)-4-(3,4,5-trifluorophenyl)-1H-benzo[d]imidazol-2-yl)piperazin-1-yl)pyridin-3-yl)ethanol
CID 11628367
(R,S)-1-(5-chloro-6-((R)-3-methyl-4-(6-(trifluoromethyl)-4-(3,4,5-trifluorophenyl)-1H-benzo[d]imidazol-2-yl)piperazin-1-yl)pyridin-3-yl)ethane-1,2-diol
CID 15984102
(5-chloro-6-(4-(6-(trifluoromethyl)-1H-benzo[d]imidazol-2-yl)piperazin-1-yl)pyridin-3-yl)methanol
CID 11502467
(R)-(6-(4-(4-(benzylamino)-6-(trifluoromethyl)-1H-benzo[d]-imidazol-2-yl)-3-methylpiperazin-1-yl)-5-chloropyridin-3-yl)-methanol
CID 11548261
(R)-N-(2-(4-(3-chloro-5-(hydroxymethyl)pyridin-2-yl)-2-methylpiperazin-1-yl)-6-(trifluoromethyl)-1H-benzo[d]imidazol-4-yl)cyclohexanecarboxamide
CID 11635341
(R)-tert-butyl 2-(4-(3-Chloro-5-(hydroxymethyl)pyridin-2-yl)-2-methylpiperazin-1-yl)-6-(trifluoromethyl)-1H-benzo[d]imidazol-4-ylcarbamate
CID 11671095
(S)-1-(5-chloro-6-((R)-3-methyl-4-(6-(trifluoromethyl)-4-(3,4,5-trifluorophenyl)-1H-benzo[d]imidazol-2-yl)piperazin-1-yl)pyridin-3-yl)ethanol
CID 11692652
1-{5-Chloro-6-[4-(6-trifluoromethyl-1H-benzoimidazol-2-yl)-piperazin-1-yl]-pyridin-3-yl}-ethanol
CID 11718833
pyridin-3-yl-[1-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]piperidin-4-yl]methanol
CID 137653184
2-[1-(2'-Chloro-[2,3']bipyridinyl-4-yl)-1H-benzoimidazol-5-yl]-propan-2-ol
CID 46208256
N-(6-chloro-1H-benzimidazol-2-yl)-4-[5-[(1S)-1,2-dihydroxyethyl]-3-fluoro-2-pyridinyl]-4-fluoropiperidine-1-carboxamide
CID 57770401

Frequently Asked Questions

What is the IUPAC name of 4-[3-chloro-5-[(1S)-1,2-dihydroxyethyl]-2-pyridinyl]-4-fluoro-N-(6-methyl-1H-benzimidazol-2-yl)piperidine-1-carboxamide?
The IUPAC name of 4-[3-chloro-5-[(1S)-1,2-dihydroxyethyl]-2-pyridinyl]-4-fluoro-N-(6-methyl-1H-benzimidazol-2-yl)piperidine-1-carboxamide (CID 134212523) is 4-[3-chloro-5-[(1S)-1,2-dihydroxyethyl]-2-pyridinyl]-4-fluoro-N-(6-methyl-1H-benzimidazol-2-yl)piperidine-1-carboxamide.
What is the SMILES notation for 4-[3-chloro-5-[(1S)-1,2-dihydroxyethyl]-2-pyridinyl]-4-fluoro-N-(6-methyl-1H-benzimidazol-2-yl)piperidine-1-carboxamide?
The canonical SMILES for 4-[3-chloro-5-[(1S)-1,2-dihydroxyethyl]-2-pyridinyl]-4-fluoro-N-(6-methyl-1H-benzimidazol-2-yl)piperidine-1-carboxamide is Cc1ccc2nc(NC(=O)N3CCC(F)(c4ncc([C@H](O)CO)cc4Cl)CC3)[nH]c2c1.
What is the InChIKey of 4-[3-chloro-5-[(1S)-1,2-dihydroxyethyl]-2-pyridinyl]-4-fluoro-N-(6-methyl-1H-benzimidazol-2-yl)piperidine-1-carboxamide?
The InChIKey is UVXRKUCMYPBACK-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H23ClFN5O3/c1-12-2-3-15-16(8-12)26-19(25-15)27-20(31)28-6-4-21(23,5-7-28)18-14(22)9-13(10-24-18)17(30)11-29/h2-3,8-10,17,29-30H,4-7,11H2,1H3,(H2,25,26,27,31)/t17-/m1/s1.
What are the key properties of 4-[3-chloro-5-[(1S)-1,2-dihydroxyethyl]-2-pyridinyl]-4-fluoro-N-(6-methyl-1H-benzimidazol-2-yl)piperidine-1-carboxamide?
4-[3-chloro-5-[(1S)-1,2-dihydroxyethyl]-2-pyridinyl]-4-fluoro-N-(6-methyl-1H-benzimidazol-2-yl)piperidine-1-carboxamide has a molecular weight of 447.90 g/mol, XLogP of 3.44, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-chloro-5-[(1S)-1,2-dihydroxyethyl]-2-pyridinyl]-4-fluoro-N-(6-methyl-1H-benzimidazol-2-yl)piperidine-1-carboxamide is sourced from PubChem (CID 134212523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).