4-(3-chloro-2-pyridinyl)-N-[4-(4-hydroxyoxan-4-yl)phenyl]piperazine-1-carboxamide

C21H25ClN4O3 — CID 142110737

IUPAC4-(3-chloro-2-pyridinyl)-N-[4-(4-hydroxyoxan-4-yl)phenyl]piperazine-1-carboxamide
SMILESO=C(Nc1ccc(C2(O)CCOCC2)cc1)N1CCN(c2ncccc2Cl)CC1
InChIInChI=1S/C21H25ClN4O3/c22-18-2-1-9-23-19(18)25-10-12-26(13-11-25)20(27)24-17-5-3-16(4-6-17)21(28)7-14-29-15-8-21/h1-6,9,28H,7-8,10-15H2,(H,24,27)
InChIKeyVQIDMDMVKVVRKR-UHFFFAOYSA-N
MW416.91 g/mol
LogP3.09
Rot. Bonds3

About 4-(3-chloro-2-pyridinyl)-N-[4-(4-hydroxyoxan-4-yl)phenyl]piperazine-1-carboxamide

4-(3-chloro-2-pyridinyl)-N-[4-(4-hydroxyoxan-4-yl)phenyl]piperazine-1-carboxamide (PubChem CID 142110737) has the molecular formula C21H25ClN4O3 and a molecular weight of 416.91 g/mol. Its IUPAC name is 4-(3-chloro-2-pyridinyl)-N-[4-(4-hydroxyoxan-4-yl)phenyl]piperazine-1-carboxamide.

Molecular Properties

Compound Name4-(3-chloro-2-pyridinyl)-N-[4-(4-hydroxyoxan-4-yl)phenyl]piperazine-1-carboxamide
PubChem CID142110737
Molecular FormulaC21H25ClN4O3
Molecular Weight416.91 g/mol
Exact Mass416.16
IUPAC Name4-(3-chloro-2-pyridinyl)-N-[4-(4-hydroxyoxan-4-yl)phenyl]piperazine-1-carboxamide
SMILESO=C(Nc1ccc(C2(O)CCOCC2)cc1)N1CCN(c2ncccc2Cl)CC1
InChIInChI=1S/C21H25ClN4O3/c22-18-2-1-9-23-19(18)25-10-12-26(13-11-25)20(27)24-17-5-3-16(4-6-17)21(28)7-14-29-15-8-21/h1-6,9,28H,7-8,10-15H2,(H,24,27)
InChIKeyVQIDMDMVKVVRKR-UHFFFAOYSA-N
XLogP3.09
TPSA77.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.91
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-(3-chloro-2-pyridinyl)-N-[4-(difluoromethyl)phenyl]piperazine-1-carboxamide
CID 21037631
3-[4-(3-chloro-2-pyridinyl)piperazine-1-carbonyl]-N-(4-methylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carboxamide
CID 69318345
N-[4-(4-hydroxyoxan-4-yl)phenyl]-2-methyl-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide
CID 22727570
4-(3-chloro-2-pyridinyl)-N-[1-(2-methoxyethyl)pyrazol-4-yl]piperazine-1-carboxamide
CID 47076609
4-(3-chloro-2-pyridinyl)-N-(2-methoxyphenyl)piperazine-1-carboxamide
CID 47075750
N-benzhydryl-4-(3-chloro-2-pyridinyl)piperazine-1-carboxamide
CID 21037675
N-[4-(trifluoromethyl)phenyl]-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide
CID 11430023
4-(3-fluoro-2-pyridinyl)-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 10172493
N-(6-chloro-3-pyridinyl)-4-hydroxy-4-pyridin-3-ylpiperidine-1-carboxamide
CID 72877334
2-[4-[(3-chlorophenyl)carbamoyl]piperazin-1-yl]pyridine-3-carboxylic acid
CID 110397197
4-(3-chloro-2-pyridinyl)-N-isoquinolin-5-ylpiperazine-1-carboxamide
CID 46182544
N-(4-chlorophenyl)-2,3-dihydropyrido[3,2-b][1,4]oxazine-4-carboxamide
CID 58346132

Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-2-pyridinyl)-N-[4-(4-hydroxyoxan-4-yl)phenyl]piperazine-1-carboxamide?
The IUPAC name of 4-(3-chloro-2-pyridinyl)-N-[4-(4-hydroxyoxan-4-yl)phenyl]piperazine-1-carboxamide (CID 142110737) is 4-(3-chloro-2-pyridinyl)-N-[4-(4-hydroxyoxan-4-yl)phenyl]piperazine-1-carboxamide.
What is the SMILES notation for 4-(3-chloro-2-pyridinyl)-N-[4-(4-hydroxyoxan-4-yl)phenyl]piperazine-1-carboxamide?
The canonical SMILES for 4-(3-chloro-2-pyridinyl)-N-[4-(4-hydroxyoxan-4-yl)phenyl]piperazine-1-carboxamide is O=C(Nc1ccc(C2(O)CCOCC2)cc1)N1CCN(c2ncccc2Cl)CC1.
What is the InChIKey of 4-(3-chloro-2-pyridinyl)-N-[4-(4-hydroxyoxan-4-yl)phenyl]piperazine-1-carboxamide?
The InChIKey is VQIDMDMVKVVRKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN4O3/c22-18-2-1-9-23-19(18)25-10-12-26(13-11-25)20(27)24-17-5-3-16(4-6-17)21(28)7-14-29-15-8-21/h1-6,9,28H,7-8,10-15H2,(H,24,27).
What are the key properties of 4-(3-chloro-2-pyridinyl)-N-[4-(4-hydroxyoxan-4-yl)phenyl]piperazine-1-carboxamide?
4-(3-chloro-2-pyridinyl)-N-[4-(4-hydroxyoxan-4-yl)phenyl]piperazine-1-carboxamide has a molecular weight of 416.91 g/mol, XLogP of 3.09, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-2-pyridinyl)-N-[4-(4-hydroxyoxan-4-yl)phenyl]piperazine-1-carboxamide is sourced from PubChem (CID 142110737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).