4-[3-chloro-5-(1-hydroxypropan-2-yl)-2-pyridinyl]-2-methyl-N-(4-methylphenyl)piperazine-1-carboxamide

C21H27ClN4O2 — CID 90205997

IUPAC4-[3-chloro-5-(1-hydroxypropan-2-yl)-2-pyridinyl]-2-methyl-N-(4-methylphenyl)piperazine-1-carboxamide
SMILESCc1ccc(NC(=O)N2CCN(c3ncc(C(C)CO)cc3Cl)CC2C)cc1
InChIInChI=1S/C21H27ClN4O2/c1-14-4-6-18(7-5-14)24-21(28)26-9-8-25(12-16(26)3)20-19(22)10-17(11-23-20)15(2)13-27/h4-7,10-11,15-16,27H,8-9,12-13H2,1-3H3,(H,24,28)
InChIKeyFMQHIUTYLMZVFJ-UHFFFAOYSA-N
MW402.93 g/mol
LogP3.88
Rot. Bonds4

About 4-[3-chloro-5-(1-hydroxypropan-2-yl)-2-pyridinyl]-2-methyl-N-(4-methylphenyl)piperazine-1-carboxamide

4-[3-chloro-5-(1-hydroxypropan-2-yl)-2-pyridinyl]-2-methyl-N-(4-methylphenyl)piperazine-1-carboxamide (PubChem CID 90205997) has the molecular formula C21H27ClN4O2 and a molecular weight of 402.93 g/mol. Its IUPAC name is 4-[3-chloro-5-(1-hydroxypropan-2-yl)-2-pyridinyl]-2-methyl-N-(4-methylphenyl)piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[3-chloro-5-(1-hydroxypropan-2-yl)-2-pyridinyl]-2-methyl-N-(4-methylphenyl)piperazine-1-carboxamide
PubChem CID90205997
Molecular FormulaC21H27ClN4O2
Molecular Weight402.93 g/mol
Exact Mass402.18
IUPAC Name4-[3-chloro-5-(1-hydroxypropan-2-yl)-2-pyridinyl]-2-methyl-N-(4-methylphenyl)piperazine-1-carboxamide
SMILESCc1ccc(NC(=O)N2CCN(c3ncc(C(C)CO)cc3Cl)CC2C)cc1
InChIInChI=1S/C21H27ClN4O2/c1-14-4-6-18(7-5-14)24-21(28)26-9-8-25(12-16(26)3)20-19(22)10-17(11-23-20)15(2)13-27/h4-7,10-11,15-16,27H,8-9,12-13H2,1-3H3,(H,24,28)
InChIKeyFMQHIUTYLMZVFJ-UHFFFAOYSA-N
XLogP3.88
TPSA68.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.93
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[3-chloro-5-(1-hydroxypropan-2-yl)-2-pyridinyl]-2-methyl-N-(4-methylphenyl)piperazine-1-carboxamide?
The IUPAC name of 4-[3-chloro-5-(1-hydroxypropan-2-yl)-2-pyridinyl]-2-methyl-N-(4-methylphenyl)piperazine-1-carboxamide (CID 90205997) is 4-[3-chloro-5-(1-hydroxypropan-2-yl)-2-pyridinyl]-2-methyl-N-(4-methylphenyl)piperazine-1-carboxamide.
What is the SMILES notation for 4-[3-chloro-5-(1-hydroxypropan-2-yl)-2-pyridinyl]-2-methyl-N-(4-methylphenyl)piperazine-1-carboxamide?
The canonical SMILES for 4-[3-chloro-5-(1-hydroxypropan-2-yl)-2-pyridinyl]-2-methyl-N-(4-methylphenyl)piperazine-1-carboxamide is Cc1ccc(NC(=O)N2CCN(c3ncc(C(C)CO)cc3Cl)CC2C)cc1.
What is the InChIKey of 4-[3-chloro-5-(1-hydroxypropan-2-yl)-2-pyridinyl]-2-methyl-N-(4-methylphenyl)piperazine-1-carboxamide?
The InChIKey is FMQHIUTYLMZVFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClN4O2/c1-14-4-6-18(7-5-14)24-21(28)26-9-8-25(12-16(26)3)20-19(22)10-17(11-23-20)15(2)13-27/h4-7,10-11,15-16,27H,8-9,12-13H2,1-3H3,(H,24,28).
What are the key properties of 4-[3-chloro-5-(1-hydroxypropan-2-yl)-2-pyridinyl]-2-methyl-N-(4-methylphenyl)piperazine-1-carboxamide?
4-[3-chloro-5-(1-hydroxypropan-2-yl)-2-pyridinyl]-2-methyl-N-(4-methylphenyl)piperazine-1-carboxamide has a molecular weight of 402.93 g/mol, XLogP of 3.88, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-chloro-5-(1-hydroxypropan-2-yl)-2-pyridinyl]-2-methyl-N-(4-methylphenyl)piperazine-1-carboxamide is sourced from PubChem (CID 90205997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).