3-(2-fluorophenyl)-1-[4-[(5S,7R)-2-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]propan-1-one

C22H26F4N4O — CID 136760586

IUPAC3-(2-fluorophenyl)-1-[4-[(5S,7R)-2-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]propan-1-one
SMILESCc1cc2n(n1)[C@@H](C(F)(F)F)C[C@@H](C1CCN(C(=O)CCc3ccccc3F)CC1)N2
InChIInChI=1S/C22H26F4N4O/c1-14-12-20-27-18(13-19(22(24,25)26)30(20)28-14)16-8-10-29(11-9-16)21(31)7-6-15-4-2-3-5-17(15)23/h2-5,12,16,18-19,27H,6-11,13H2,1H3/t18-,19+/m0/s1
InChIKeyLCTVUPGRQKIYQZ-RBUKOAKNSA-N
MW438.47 g/mol
LogP4.49
Rot. Bonds4

About 3-(2-fluorophenyl)-1-[4-[(5S,7R)-2-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]propan-1-one

3-(2-fluorophenyl)-1-[4-[(5S,7R)-2-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]propan-1-one (PubChem CID 136760586) has the molecular formula C22H26F4N4O and a molecular weight of 438.47 g/mol. Its IUPAC name is 3-(2-fluorophenyl)-1-[4-[(5S,7R)-2-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(2-fluorophenyl)-1-[4-[(5S,7R)-2-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]propan-1-one
PubChem CID136760586
Molecular FormulaC22H26F4N4O
Molecular Weight438.47 g/mol
Exact Mass438.20
IUPAC Name3-(2-fluorophenyl)-1-[4-[(5S,7R)-2-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]propan-1-one
SMILESCc1cc2n(n1)[C@@H](C(F)(F)F)C[C@@H](C1CCN(C(=O)CCc3ccccc3F)CC1)N2
InChIInChI=1S/C22H26F4N4O/c1-14-12-20-27-18(13-19(22(24,25)26)30(20)28-14)16-8-10-29(11-9-16)21(31)7-6-15-4-2-3-5-17(15)23/h2-5,12,16,18-19,27H,6-11,13H2,1H3/t18-,19+/m0/s1
InChIKeyLCTVUPGRQKIYQZ-RBUKOAKNSA-N
XLogP4.49
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.47
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-(2-fluorophenyl)-1-[4-[(5S,7R)-2-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]propan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(2-fluorophenyl)-1-[4-[(5S,7R)-2-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]propan-1-one?
The IUPAC name of 3-(2-fluorophenyl)-1-[4-[(5S,7R)-2-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]propan-1-one (CID 136760586) is 3-(2-fluorophenyl)-1-[4-[(5S,7R)-2-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]propan-1-one.
What is the SMILES notation for 3-(2-fluorophenyl)-1-[4-[(5S,7R)-2-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]propan-1-one?
The canonical SMILES for 3-(2-fluorophenyl)-1-[4-[(5S,7R)-2-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]propan-1-one is Cc1cc2n(n1)[C@@H](C(F)(F)F)C[C@@H](C1CCN(C(=O)CCc3ccccc3F)CC1)N2.
What is the InChIKey of 3-(2-fluorophenyl)-1-[4-[(5S,7R)-2-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]propan-1-one?
The InChIKey is LCTVUPGRQKIYQZ-RBUKOAKNSA-N. The full InChI is InChI=1S/C22H26F4N4O/c1-14-12-20-27-18(13-19(22(24,25)26)30(20)28-14)16-8-10-29(11-9-16)21(31)7-6-15-4-2-3-5-17(15)23/h2-5,12,16,18-19,27H,6-11,13H2,1H3/t18-,19+/m0/s1.
What are the key properties of 3-(2-fluorophenyl)-1-[4-[(5S,7R)-2-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]propan-1-one?
3-(2-fluorophenyl)-1-[4-[(5S,7R)-2-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]propan-1-one has a molecular weight of 438.47 g/mol, XLogP of 4.49, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluorophenyl)-1-[4-[(5S,7R)-2-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]propan-1-one is sourced from PubChem (CID 136760586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).