1-[4-[(5S,7R)-2-tert-butyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-methoxyethanone

C19H29F3N4O2 — CID 136760691

IUPAC1-[4-[(5S,7R)-2-tert-butyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-methoxyethanone
SMILESCOCC(=O)N1CCC([C@@H]2C[C@H](C(F)(F)F)n3nc(C(C)(C)C)cc3N2)CC1
InChIInChI=1S/C19H29F3N4O2/c1-18(2,3)14-10-16-23-13(9-15(19(20,21)22)26(16)24-14)12-5-7-25(8-6-12)17(27)11-28-4/h10,12-13,15,23H,5-9,11H2,1-4H3/t13-,15+/m0/s1
InChIKeyNZYXTRZYVFUXAK-DZGCQCFKSA-N
MW402.46 g/mol
LogP3.35
Rot. Bonds3

About 1-[4-[(5S,7R)-2-tert-butyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-methoxyethanone

1-[4-[(5S,7R)-2-tert-butyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-methoxyethanone (PubChem CID 136760691) has the molecular formula C19H29F3N4O2 and a molecular weight of 402.46 g/mol. Its IUPAC name is 1-[4-[(5S,7R)-2-tert-butyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-methoxyethanone.

Molecular Properties

Compound Name1-[4-[(5S,7R)-2-tert-butyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-methoxyethanone
PubChem CID136760691
Molecular FormulaC19H29F3N4O2
Molecular Weight402.46 g/mol
Exact Mass402.22
IUPAC Name1-[4-[(5S,7R)-2-tert-butyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-methoxyethanone
SMILESCOCC(=O)N1CCC([C@@H]2C[C@H](C(F)(F)F)n3nc(C(C)(C)C)cc3N2)CC1
InChIInChI=1S/C19H29F3N4O2/c1-18(2,3)14-10-16-23-13(9-15(19(20,21)22)26(16)24-14)12-5-7-25(8-6-12)17(27)11-28-4/h10,12-13,15,23H,5-9,11H2,1-4H3/t13-,15+/m0/s1
InChIKeyNZYXTRZYVFUXAK-DZGCQCFKSA-N
XLogP3.35
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.46
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(5S,7R)-2-tert-butyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-methoxyethanone?
The IUPAC name of 1-[4-[(5S,7R)-2-tert-butyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-methoxyethanone (CID 136760691) is 1-[4-[(5S,7R)-2-tert-butyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-methoxyethanone.
What is the SMILES notation for 1-[4-[(5S,7R)-2-tert-butyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-methoxyethanone?
The canonical SMILES for 1-[4-[(5S,7R)-2-tert-butyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-methoxyethanone is COCC(=O)N1CCC([C@@H]2C[C@H](C(F)(F)F)n3nc(C(C)(C)C)cc3N2)CC1.
What is the InChIKey of 1-[4-[(5S,7R)-2-tert-butyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-methoxyethanone?
The InChIKey is NZYXTRZYVFUXAK-DZGCQCFKSA-N. The full InChI is InChI=1S/C19H29F3N4O2/c1-18(2,3)14-10-16-23-13(9-15(19(20,21)22)26(16)24-14)12-5-7-25(8-6-12)17(27)11-28-4/h10,12-13,15,23H,5-9,11H2,1-4H3/t13-,15+/m0/s1.
What are the key properties of 1-[4-[(5S,7R)-2-tert-butyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-methoxyethanone?
1-[4-[(5S,7R)-2-tert-butyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-methoxyethanone has a molecular weight of 402.46 g/mol, XLogP of 3.35, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(5S,7R)-2-tert-butyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-methoxyethanone is sourced from PubChem (CID 136760691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).