(4-chloro-3,5-dimethylphenyl)-[(3S)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]methanone

C21H22ClF2N5O — CID 142340944

IUPAC(4-chloro-3,5-dimethylphenyl)-[(3S)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]methanone
SMILESCc1cc(C(=O)N2CCC(C)[C@H](c3cc(C(F)F)nc4ncnn34)C2)cc(C)c1Cl
InChIInChI=1S/C21H22ClF2N5O/c1-11-4-5-28(20(30)14-6-12(2)18(22)13(3)7-14)9-15(11)17-8-16(19(23)24)27-21-25-10-26-29(17)21/h6-8,10-11,15,19H,4-5,9H2,1-3H3/t11?,15-/m1/s1
InChIKeyACBMSCHNSSWVJU-JOPIAHFSSA-N
MW433.89 g/mol
LogP4.60
Rot. Bonds3

About (4-chloro-3,5-dimethylphenyl)-[(3S)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]methanone

(4-chloro-3,5-dimethylphenyl)-[(3S)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]methanone (PubChem CID 142340944) has the molecular formula C21H22ClF2N5O and a molecular weight of 433.89 g/mol. Its IUPAC name is (4-chloro-3,5-dimethylphenyl)-[(3S)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]methanone.

Molecular Properties

Compound Name(4-chloro-3,5-dimethylphenyl)-[(3S)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]methanone
PubChem CID142340944
Molecular FormulaC21H22ClF2N5O
Molecular Weight433.89 g/mol
Exact Mass433.15
IUPAC Name(4-chloro-3,5-dimethylphenyl)-[(3S)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]methanone
SMILESCc1cc(C(=O)N2CCC(C)[C@H](c3cc(C(F)F)nc4ncnn34)C2)cc(C)c1Cl
InChIInChI=1S/C21H22ClF2N5O/c1-11-4-5-28(20(30)14-6-12(2)18(22)13(3)7-14)9-15(11)17-8-16(19(23)24)27-21-25-10-26-29(17)21/h6-8,10-11,15,19H,4-5,9H2,1-3H3/t11?,15-/m1/s1
InChIKeyACBMSCHNSSWVJU-JOPIAHFSSA-N
XLogP4.60
TPSA63.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.89
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (4-chloro-3,5-dimethylphenyl)-[(3S)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]methanone with MolForge

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Related Compounds

[2-(difluoromethyl)-6-methyl-4-pyridinyl]-[(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]methanone
CID 139482251
[(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]-naphthalen-2-ylmethanone
CID 139482035
[(3S)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]-(1-methylpyrrol-3-yl)methanone
CID 152934536
[(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]-(5-methylpyrazin-2-yl)methanone
CID 139482410
(3,4-dicyclopropylphenyl)-[(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]methanone
CID 139482369
[3-cyclopropyl-5-(difluoromethoxy)phenyl]-[(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]methanone
CID 139482344
[(4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]-(3-fluoro-6-methyl-2-pyridinyl)methanone
CID 155441328
1,3-benzoxazol-6-yl-[(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]methanone
CID 139482352
1,3-benzoxazol-5-yl-[(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]methanone
CID 139482365
(6-amino-2-pyridinyl)-[(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]methanone
CID 139482712
(5-bromo-2-pyridinyl)-[(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]methanone
CID 139482339
[(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]-(5-methoxy-2-pyridinyl)methanone
CID 139482173

Frequently Asked Questions

What is the IUPAC name of (4-chloro-3,5-dimethylphenyl)-[(3S)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]methanone?
The IUPAC name of (4-chloro-3,5-dimethylphenyl)-[(3S)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]methanone (CID 142340944) is (4-chloro-3,5-dimethylphenyl)-[(3S)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]methanone.
What is the SMILES notation for (4-chloro-3,5-dimethylphenyl)-[(3S)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]methanone?
The canonical SMILES for (4-chloro-3,5-dimethylphenyl)-[(3S)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]methanone is Cc1cc(C(=O)N2CCC(C)[C@H](c3cc(C(F)F)nc4ncnn34)C2)cc(C)c1Cl.
What is the InChIKey of (4-chloro-3,5-dimethylphenyl)-[(3S)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]methanone?
The InChIKey is ACBMSCHNSSWVJU-JOPIAHFSSA-N. The full InChI is InChI=1S/C21H22ClF2N5O/c1-11-4-5-28(20(30)14-6-12(2)18(22)13(3)7-14)9-15(11)17-8-16(19(23)24)27-21-25-10-26-29(17)21/h6-8,10-11,15,19H,4-5,9H2,1-3H3/t11?,15-/m1/s1.
What are the key properties of (4-chloro-3,5-dimethylphenyl)-[(3S)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]methanone?
(4-chloro-3,5-dimethylphenyl)-[(3S)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]methanone has a molecular weight of 433.89 g/mol, XLogP of 4.60, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-3,5-dimethylphenyl)-[(3S)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]methanone is sourced from PubChem (CID 142340944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).