5-[[3-chloro-2-[(2S)-2-propylpiperidine-1-carbonyl]phenoxy]methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

C27H28ClN5O3 — CID 58448401

IUPAC5-[[3-chloro-2-[(2S)-2-propylpiperidine-1-carbonyl]phenoxy]methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCCC[C@H]1CCCCN1C(=O)c1c(Cl)cccc1OCc1cc(=O)n2[nH]c(-c3ccccc3)nc2n1
InChIInChI=1S/C27H28ClN5O3/c1-2-9-20-12-6-7-15-32(20)26(35)24-21(28)13-8-14-22(24)36-17-19-16-23(34)33-27(29-19)30-25(31-33)18-10-4-3-5-11-18/h3-5,8,10-11,13-14,16,20H,2,6-7,9,12,15,17H2,1H3,(H,29,30,31)/t20-/m0/s1
InChIKeyCRZQJYIJNLXESH-FQEVSTJZSA-N
MW506.01 g/mol
LogP5.11
Rot. Bonds7

About 5-[[3-chloro-2-[(2S)-2-propylpiperidine-1-carbonyl]phenoxy]methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

5-[[3-chloro-2-[(2S)-2-propylpiperidine-1-carbonyl]phenoxy]methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (PubChem CID 58448401) has the molecular formula C27H28ClN5O3 and a molecular weight of 506.01 g/mol. Its IUPAC name is 5-[[3-chloro-2-[(2S)-2-propylpiperidine-1-carbonyl]phenoxy]methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name5-[[3-chloro-2-[(2S)-2-propylpiperidine-1-carbonyl]phenoxy]methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
PubChem CID58448401
Molecular FormulaC27H28ClN5O3
Molecular Weight506.01 g/mol
Exact Mass505.19
IUPAC Name5-[[3-chloro-2-[(2S)-2-propylpiperidine-1-carbonyl]phenoxy]methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCCC[C@H]1CCCCN1C(=O)c1c(Cl)cccc1OCc1cc(=O)n2[nH]c(-c3ccccc3)nc2n1
InChIInChI=1S/C27H28ClN5O3/c1-2-9-20-12-6-7-15-32(20)26(35)24-21(28)13-8-14-22(24)36-17-19-16-23(34)33-27(29-19)30-25(31-33)18-10-4-3-5-11-18/h3-5,8,10-11,13-14,16,20H,2,6-7,9,12,15,17H2,1H3,(H,29,30,31)/t20-/m0/s1
InChIKeyCRZQJYIJNLXESH-FQEVSTJZSA-N
XLogP5.11
TPSA92.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.01
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-[[2-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-3-methylphenoxy]methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 58448405
5-[(3-chloro-2-cyclobutylphenoxy)methyl]-2-(4-methylphenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 118629678
5-[(4-tert-butyl-2-chlorophenoxy)methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 58448326
5-[(3-chloro-2-cyclopropylanilino)methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 155553498
2-phenyl-5-[(1-prop-1-en-2-ylpiperidin-4-yl)oxymethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 58448317
N-(4-chloro-2,3-dihydro-1H-inden-1-yl)-1-[(7-oxo-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methoxy]cyclohexane-1-carboxamide
CID 46208923
5-[(3-chloro-2-methylphenoxy)methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;2-[3-[2-(5-ethyl-3,4-diphenylpyrazol-1-yl)phenyl]phenoxy]acetic acid
CID 158556691
5-[[2-[2-(2-methylpyrazol-3-yl)acetyl]phenoxy]methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 58448209
5-[(3-chloro-2-cyclobutylphenyl)sulfanylmethyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 46208812
(2,6-dihydroxyphenyl)-(2-propylpiperidin-1-yl)methanone
CID 107689544
N-[(Z)-1,3-bis(methylamino)prop-2-enyl]-2-[(7-oxo-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methoxy]cyclohexane-1-carboxamide
CID 118629699
2-phenyl-5-[[(1S)-1-phenylbutoxy]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 51352578

Frequently Asked Questions

What is the IUPAC name of 5-[[3-chloro-2-[(2S)-2-propylpiperidine-1-carbonyl]phenoxy]methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 5-[[3-chloro-2-[(2S)-2-propylpiperidine-1-carbonyl]phenoxy]methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (CID 58448401) is 5-[[3-chloro-2-[(2S)-2-propylpiperidine-1-carbonyl]phenoxy]methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 5-[[3-chloro-2-[(2S)-2-propylpiperidine-1-carbonyl]phenoxy]methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 5-[[3-chloro-2-[(2S)-2-propylpiperidine-1-carbonyl]phenoxy]methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is CCC[C@H]1CCCCN1C(=O)c1c(Cl)cccc1OCc1cc(=O)n2[nH]c(-c3ccccc3)nc2n1.
What is the InChIKey of 5-[[3-chloro-2-[(2S)-2-propylpiperidine-1-carbonyl]phenoxy]methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The InChIKey is CRZQJYIJNLXESH-FQEVSTJZSA-N. The full InChI is InChI=1S/C27H28ClN5O3/c1-2-9-20-12-6-7-15-32(20)26(35)24-21(28)13-8-14-22(24)36-17-19-16-23(34)33-27(29-19)30-25(31-33)18-10-4-3-5-11-18/h3-5,8,10-11,13-14,16,20H,2,6-7,9,12,15,17H2,1H3,(H,29,30,31)/t20-/m0/s1.
What are the key properties of 5-[[3-chloro-2-[(2S)-2-propylpiperidine-1-carbonyl]phenoxy]methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
5-[[3-chloro-2-[(2S)-2-propylpiperidine-1-carbonyl]phenoxy]methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one has a molecular weight of 506.01 g/mol, XLogP of 5.11, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-chloro-2-[(2S)-2-propylpiperidine-1-carbonyl]phenoxy]methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 58448401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).