[(5S,7S)-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]-(4-methylpiperidin-1-yl)methanone

C22H27F3N4O3 — CID 136853641

IUPAC[(5S,7S)-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]-(4-methylpiperidin-1-yl)methanone
SMILESCOc1ccc([C@@H]2C[C@@H](C(F)(F)F)n3ncc(C(=O)N4CCC(C)CC4)c3N2)cc1OC
InChIInChI=1S/C22H27F3N4O3/c1-13-6-8-28(9-7-13)21(30)15-12-26-29-19(22(23,24)25)11-16(27-20(15)29)14-4-5-17(31-2)18(10-14)32-3/h4-5,10,12-13,16,19,27H,6-9,11H2,1-3H3/t16-,19-/m0/s1
InChIKeyNFSZSZUSFRMLAC-LPHOPBHVSA-N
MW452.48 g/mol
LogP4.43
Rot. Bonds4

About [(5S,7S)-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]-(4-methylpiperidin-1-yl)methanone

[(5S,7S)-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]-(4-methylpiperidin-1-yl)methanone (PubChem CID 136853641) has the molecular formula C22H27F3N4O3 and a molecular weight of 452.48 g/mol. Its IUPAC name is [(5S,7S)-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]-(4-methylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name[(5S,7S)-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]-(4-methylpiperidin-1-yl)methanone
PubChem CID136853641
Molecular FormulaC22H27F3N4O3
Molecular Weight452.48 g/mol
Exact Mass452.20
IUPAC Name[(5S,7S)-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]-(4-methylpiperidin-1-yl)methanone
SMILESCOc1ccc([C@@H]2C[C@@H](C(F)(F)F)n3ncc(C(=O)N4CCC(C)CC4)c3N2)cc1OC
InChIInChI=1S/C22H27F3N4O3/c1-13-6-8-28(9-7-13)21(30)15-12-26-29-19(22(23,24)25)11-16(27-20(15)29)14-4-5-17(31-2)18(10-14)32-3/h4-5,10,12-13,16,19,27H,6-9,11H2,1-3H3/t16-,19-/m0/s1
InChIKeyNFSZSZUSFRMLAC-LPHOPBHVSA-N
XLogP4.43
TPSA68.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.48
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(5S,7S)-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]-(4-methylpiperidin-1-yl)methanone with MolForge

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Related Compounds

[(5R,7S)-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]-morpholin-4-ylmethanone
CID 1127000
(5S,7S)-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylic acid
CID 1126997
(5R,7S)-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylic acid
CID 1126996
[(5R,7R)-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]-[4-(3-methoxyphenyl)piperazin-1-yl]methanone
CID 136853634
(5S,7S)-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 135608619
(5R,7S)-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 135608618
5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 3332999
[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[(5R,7R)-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]methanone
CID 135930555
[(5R,7R)-3-chloro-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-(4-methylpiperidin-1-yl)methanone
CID 1127922
[(1S)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-[(5S,7S)-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]methanone
CID 136877537
(5S,7R)-N-cyclopentyl-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 1127044
(5R,7S)-N-cyclopentyl-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 1127041

Frequently Asked Questions

What is the IUPAC name of [(5S,7S)-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]-(4-methylpiperidin-1-yl)methanone?
The IUPAC name of [(5S,7S)-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]-(4-methylpiperidin-1-yl)methanone (CID 136853641) is [(5S,7S)-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]-(4-methylpiperidin-1-yl)methanone.
What is the SMILES notation for [(5S,7S)-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]-(4-methylpiperidin-1-yl)methanone?
The canonical SMILES for [(5S,7S)-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]-(4-methylpiperidin-1-yl)methanone is COc1ccc([C@@H]2C[C@@H](C(F)(F)F)n3ncc(C(=O)N4CCC(C)CC4)c3N2)cc1OC.
What is the InChIKey of [(5S,7S)-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]-(4-methylpiperidin-1-yl)methanone?
The InChIKey is NFSZSZUSFRMLAC-LPHOPBHVSA-N. The full InChI is InChI=1S/C22H27F3N4O3/c1-13-6-8-28(9-7-13)21(30)15-12-26-29-19(22(23,24)25)11-16(27-20(15)29)14-4-5-17(31-2)18(10-14)32-3/h4-5,10,12-13,16,19,27H,6-9,11H2,1-3H3/t16-,19-/m0/s1.
What are the key properties of [(5S,7S)-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]-(4-methylpiperidin-1-yl)methanone?
[(5S,7S)-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]-(4-methylpiperidin-1-yl)methanone has a molecular weight of 452.48 g/mol, XLogP of 4.43, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S,7S)-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]-(4-methylpiperidin-1-yl)methanone is sourced from PubChem (CID 136853641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).