(3-chloro-5-cyclopropylphenyl)-[(5S)-3,3-difluoro-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]methanone

C21H20ClF2N5O — CID 163663518

IUPAC(3-chloro-5-cyclopropylphenyl)-[(5S)-3,3-difluoro-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]methanone
SMILESCc1cc([C@@H]2CN(C(=O)c3cc(Cl)cc(C4CC4)c3)CC(F)(F)C2)n2ncnc2n1
InChIInChI=1S/C21H20ClF2N5O/c1-12-4-18(29-20(27-12)25-11-26-29)16-8-21(23,24)10-28(9-16)19(30)15-5-14(13-2-3-13)6-17(22)7-15/h4-7,11,13,16H,2-3,8-10H2,1H3/t16-/m0/s1
InChIKeyIWJYPUPHDUQCPF-INIZCTEOSA-N
MW431.87 g/mol
LogP4.23
Rot. Bonds3

About (3-chloro-5-cyclopropylphenyl)-[(5S)-3,3-difluoro-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]methanone

(3-chloro-5-cyclopropylphenyl)-[(5S)-3,3-difluoro-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]methanone (PubChem CID 163663518) has the molecular formula C21H20ClF2N5O and a molecular weight of 431.87 g/mol. Its IUPAC name is (3-chloro-5-cyclopropylphenyl)-[(5S)-3,3-difluoro-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name(3-chloro-5-cyclopropylphenyl)-[(5S)-3,3-difluoro-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]methanone
PubChem CID163663518
Molecular FormulaC21H20ClF2N5O
Molecular Weight431.87 g/mol
Exact Mass431.13
IUPAC Name(3-chloro-5-cyclopropylphenyl)-[(5S)-3,3-difluoro-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]methanone
SMILESCc1cc([C@@H]2CN(C(=O)c3cc(Cl)cc(C4CC4)c3)CC(F)(F)C2)n2ncnc2n1
InChIInChI=1S/C21H20ClF2N5O/c1-12-4-18(29-20(27-12)25-11-26-29)16-8-21(23,24)10-28(9-16)19(30)15-5-14(13-2-3-13)6-17(22)7-15/h4-7,11,13,16H,2-3,8-10H2,1H3/t16-/m0/s1
InChIKeyIWJYPUPHDUQCPF-INIZCTEOSA-N
XLogP4.23
TPSA63.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.87
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(3,5-dichloro-4-fluorophenyl)-[(5S)-3,3-difluoro-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]methanone
CID 118479653
[(5S)-3,3-difluoro-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]-(3,5-dimethylphenyl)methanone
CID 118479604
(3-cyclopropyl-4-fluorophenyl)-[3,3-difluoro-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]methanone
CID 118471486
[3,3-difluoro-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]-(4-propan-2-ylphenyl)methanone
CID 118471061
(3-bromo-5-fluoro-4-methylphenyl)-[3,3-difluoro-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]methanone
CID 118471480
(3-chloro-5-fluoro-4-methoxyphenyl)-[3,3-difluoro-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]methanone
CID 118471427
[3,3-difluoro-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]-(4-methoxy-2-methylphenyl)methanone
CID 118471641
2-[3,3-difluoro-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidine-1-carbonyl]-6-methoxynaphthalene-1-carbaldehyde
CID 139462740
[3,3-difluoro-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]-(3,4-dihydro-2H-chromen-3-yl)methanone
CID 118471473
(3,4-difluorophenyl)-[3-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]methanone
CID 118472541
(3-bromo-5-chlorophenyl)-[(2S)-2-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)morpholin-4-yl]methanone
CID 118479698
(1-methylpyrrol-3-yl)-[(3S)-3-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]methanone
CID 155441282

Frequently Asked Questions

What is the IUPAC name of (3-chloro-5-cyclopropylphenyl)-[(5S)-3,3-difluoro-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]methanone?
The IUPAC name of (3-chloro-5-cyclopropylphenyl)-[(5S)-3,3-difluoro-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]methanone (CID 163663518) is (3-chloro-5-cyclopropylphenyl)-[(5S)-3,3-difluoro-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]methanone.
What is the SMILES notation for (3-chloro-5-cyclopropylphenyl)-[(5S)-3,3-difluoro-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]methanone?
The canonical SMILES for (3-chloro-5-cyclopropylphenyl)-[(5S)-3,3-difluoro-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]methanone is Cc1cc([C@@H]2CN(C(=O)c3cc(Cl)cc(C4CC4)c3)CC(F)(F)C2)n2ncnc2n1.
What is the InChIKey of (3-chloro-5-cyclopropylphenyl)-[(5S)-3,3-difluoro-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]methanone?
The InChIKey is IWJYPUPHDUQCPF-INIZCTEOSA-N. The full InChI is InChI=1S/C21H20ClF2N5O/c1-12-4-18(29-20(27-12)25-11-26-29)16-8-21(23,24)10-28(9-16)19(30)15-5-14(13-2-3-13)6-17(22)7-15/h4-7,11,13,16H,2-3,8-10H2,1H3/t16-/m0/s1.
What are the key properties of (3-chloro-5-cyclopropylphenyl)-[(5S)-3,3-difluoro-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]methanone?
(3-chloro-5-cyclopropylphenyl)-[(5S)-3,3-difluoro-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]methanone has a molecular weight of 431.87 g/mol, XLogP of 4.23, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-5-cyclopropylphenyl)-[(5S)-3,3-difluoro-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]methanone is sourced from PubChem (CID 163663518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).