[2,3-difluoro-6-(triazol-2-yl)phenyl]-[(2R,3R)-3-methyl-2-[2-[5-(trifluoromethyl)pyrimidin-2-yl]ethyl]piperidin-1-yl]methanone

C22H21F5N6O — CID 147351571

IUPAC[2,3-difluoro-6-(triazol-2-yl)phenyl]-[(2R,3R)-3-methyl-2-[2-[5-(trifluoromethyl)pyrimidin-2-yl]ethyl]piperidin-1-yl]methanone
SMILESC[C@@H]1CCCN(C(=O)c2c(-n3nccn3)ccc(F)c2F)[C@@H]1CCc1ncc(C(F)(F)F)cn1
InChIInChI=1S/C22H21F5N6O/c1-13-3-2-10-32(16(13)6-7-18-28-11-14(12-29-18)22(25,26)27)21(34)19-17(33-30-8-9-31-33)5-4-15(23)20(19)24/h4-5,8-9,11-13,16H,2-3,6-7,10H2,1H3/t13-,16-/m1/s1
InChIKeyDFMMMCDOIBFSTO-CZUORRHYSA-N
MW480.44 g/mol
LogP4.23
Rot. Bonds5

About [2,3-difluoro-6-(triazol-2-yl)phenyl]-[(2R,3R)-3-methyl-2-[2-[5-(trifluoromethyl)pyrimidin-2-yl]ethyl]piperidin-1-yl]methanone

[2,3-difluoro-6-(triazol-2-yl)phenyl]-[(2R,3R)-3-methyl-2-[2-[5-(trifluoromethyl)pyrimidin-2-yl]ethyl]piperidin-1-yl]methanone (PubChem CID 147351571) has the molecular formula C22H21F5N6O and a molecular weight of 480.44 g/mol. Its IUPAC name is [2,3-difluoro-6-(triazol-2-yl)phenyl]-[(2R,3R)-3-methyl-2-[2-[5-(trifluoromethyl)pyrimidin-2-yl]ethyl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name[2,3-difluoro-6-(triazol-2-yl)phenyl]-[(2R,3R)-3-methyl-2-[2-[5-(trifluoromethyl)pyrimidin-2-yl]ethyl]piperidin-1-yl]methanone
PubChem CID147351571
Molecular FormulaC22H21F5N6O
Molecular Weight480.44 g/mol
Exact Mass480.17
IUPAC Name[2,3-difluoro-6-(triazol-2-yl)phenyl]-[(2R,3R)-3-methyl-2-[2-[5-(trifluoromethyl)pyrimidin-2-yl]ethyl]piperidin-1-yl]methanone
SMILESC[C@@H]1CCCN(C(=O)c2c(-n3nccn3)ccc(F)c2F)[C@@H]1CCc1ncc(C(F)(F)F)cn1
InChIInChI=1S/C22H21F5N6O/c1-13-3-2-10-32(16(13)6-7-18-28-11-14(12-29-18)22(25,26)27)21(34)19-17(33-30-8-9-31-33)5-4-15(23)20(19)24/h4-5,8-9,11-13,16H,2-3,6-7,10H2,1H3/t13-,16-/m1/s1
InChIKeyDFMMMCDOIBFSTO-CZUORRHYSA-N
XLogP4.23
TPSA76.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.44
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

Min-202
CID 67116280
Seltorexant
CID 86278359
6-cyclopropyl-N-[2-(dimethylcarbamoyl)-3,4-difluorophenyl]-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide
CID 58548248
2-fluoro-4-(5-fluoro-4-(1-isopropyl-2-methyl-1H-imidazol-5-yl)pyrimidin-2-ylamino)-N-(1-methylpiperidin-4-yl)benzamide
CID 11669987
6-Fluoro-2-{(5R)-5-Methyl-4-[5-methyl-2-(2H-1,2,3-triazol-2-yl)benzoyl]-1,4-diazepan-1-yl}quinazoline
CID 24808514
[(7R)-4-[4-methoxy-5-(trifluoromethyl)pyrimidin-2-yl]-7-methyl-1,4-diazepan-1-yl]-[2-(triazol-2-yl)phenyl]methanone
CID 24964221
[(7R)-7-methyl-4-[4-methyl-5-(trifluoromethyl)pyrimidin-2-yl]-1,4-diazepan-1-yl]-[2-(triazol-2-yl)phenyl]methanone
CID 24964574
[(7R)-7-methyl-4-[4-methyl-5-(trifluoromethyl)pyrimidin-2-yl]-1,4-diazepan-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 24965286
[(7R)-4-[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]-7-methyl-1,4-diazepan-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 24965287
2-{(5R)-5-Methyl-4-[2-(2H-1,2,3-triazol-2-yl)benzoyl]-1,4-diazepan-1-yl}5,6,7,8-tetrahydroquinazoline
CID 24965643
[(7R)-4-(6,7-difluoroquinoxalin-2-yl)-7-methyl-1,4-diazepan-1-yl]-[2-(triazol-2-yl)phenyl]methanone
CID 24965645
2-(((3R,6R)-1-(2-(2H-1,2,3-triazol-2-yl)benzoyl)-6-methylpiperidin-3-yl)amino)isonicotinonitrile
CID 76072813

Frequently Asked Questions

What is the IUPAC name of [2,3-difluoro-6-(triazol-2-yl)phenyl]-[(2R,3R)-3-methyl-2-[2-[5-(trifluoromethyl)pyrimidin-2-yl]ethyl]piperidin-1-yl]methanone?
The IUPAC name of [2,3-difluoro-6-(triazol-2-yl)phenyl]-[(2R,3R)-3-methyl-2-[2-[5-(trifluoromethyl)pyrimidin-2-yl]ethyl]piperidin-1-yl]methanone (CID 147351571) is [2,3-difluoro-6-(triazol-2-yl)phenyl]-[(2R,3R)-3-methyl-2-[2-[5-(trifluoromethyl)pyrimidin-2-yl]ethyl]piperidin-1-yl]methanone.
What is the SMILES notation for [2,3-difluoro-6-(triazol-2-yl)phenyl]-[(2R,3R)-3-methyl-2-[2-[5-(trifluoromethyl)pyrimidin-2-yl]ethyl]piperidin-1-yl]methanone?
The canonical SMILES for [2,3-difluoro-6-(triazol-2-yl)phenyl]-[(2R,3R)-3-methyl-2-[2-[5-(trifluoromethyl)pyrimidin-2-yl]ethyl]piperidin-1-yl]methanone is C[C@@H]1CCCN(C(=O)c2c(-n3nccn3)ccc(F)c2F)[C@@H]1CCc1ncc(C(F)(F)F)cn1.
What is the InChIKey of [2,3-difluoro-6-(triazol-2-yl)phenyl]-[(2R,3R)-3-methyl-2-[2-[5-(trifluoromethyl)pyrimidin-2-yl]ethyl]piperidin-1-yl]methanone?
The InChIKey is DFMMMCDOIBFSTO-CZUORRHYSA-N. The full InChI is InChI=1S/C22H21F5N6O/c1-13-3-2-10-32(16(13)6-7-18-28-11-14(12-29-18)22(25,26)27)21(34)19-17(33-30-8-9-31-33)5-4-15(23)20(19)24/h4-5,8-9,11-13,16H,2-3,6-7,10H2,1H3/t13-,16-/m1/s1.
What are the key properties of [2,3-difluoro-6-(triazol-2-yl)phenyl]-[(2R,3R)-3-methyl-2-[2-[5-(trifluoromethyl)pyrimidin-2-yl]ethyl]piperidin-1-yl]methanone?
[2,3-difluoro-6-(triazol-2-yl)phenyl]-[(2R,3R)-3-methyl-2-[2-[5-(trifluoromethyl)pyrimidin-2-yl]ethyl]piperidin-1-yl]methanone has a molecular weight of 480.44 g/mol, XLogP of 4.23, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2,3-difluoro-6-(triazol-2-yl)phenyl]-[(2R,3R)-3-methyl-2-[2-[5-(trifluoromethyl)pyrimidin-2-yl]ethyl]piperidin-1-yl]methanone is sourced from PubChem (CID 147351571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).