(3S,4S)-4-cyclopropyl-3-methyl-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-ol

C14H18F3N3O — CID 164634171

IUPAC(3S,4S)-4-cyclopropyl-3-methyl-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-ol
SMILESC[C@H]1CN(c2nccc(C(F)(F)F)n2)CC[C@]1(O)C1CC1
InChIInChI=1S/C14H18F3N3O/c1-9-8-20(7-5-13(9,21)10-2-3-10)12-18-6-4-11(19-12)14(15,16)17/h4,6,9-10,21H,2-3,5,7-8H2,1H3/t9-,13+/m0/s1
InChIKeyJNVPINYVPHXMOQ-TVQRCGJNSA-N
MW301.31 g/mol
LogP2.48
Rot. Bonds2

About (3S,4S)-4-cyclopropyl-3-methyl-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-ol

(3S,4S)-4-cyclopropyl-3-methyl-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-ol (PubChem CID 164634171) has the molecular formula C14H18F3N3O and a molecular weight of 301.31 g/mol. Its IUPAC name is (3S,4S)-4-cyclopropyl-3-methyl-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-ol.

Molecular Properties

Compound Name(3S,4S)-4-cyclopropyl-3-methyl-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-ol
PubChem CID164634171
Molecular FormulaC14H18F3N3O
Molecular Weight301.31 g/mol
Exact Mass301.14
IUPAC Name(3S,4S)-4-cyclopropyl-3-methyl-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-ol
SMILESC[C@H]1CN(c2nccc(C(F)(F)F)n2)CC[C@]1(O)C1CC1
InChIInChI=1S/C14H18F3N3O/c1-9-8-20(7-5-13(9,21)10-2-3-10)12-18-6-4-11(19-12)14(15,16)17/h4,6,9-10,21H,2-3,5,7-8H2,1H3/t9-,13+/m0/s1
InChIKeyJNVPINYVPHXMOQ-TVQRCGJNSA-N
XLogP2.48
TPSA49.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.31
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-cyclopropyl-3-methyl-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-ol?
The IUPAC name of (3S,4S)-4-cyclopropyl-3-methyl-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-ol (CID 164634171) is (3S,4S)-4-cyclopropyl-3-methyl-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-ol.
What is the SMILES notation for (3S,4S)-4-cyclopropyl-3-methyl-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-ol?
The canonical SMILES for (3S,4S)-4-cyclopropyl-3-methyl-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-ol is C[C@H]1CN(c2nccc(C(F)(F)F)n2)CC[C@]1(O)C1CC1.
What is the InChIKey of (3S,4S)-4-cyclopropyl-3-methyl-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-ol?
The InChIKey is JNVPINYVPHXMOQ-TVQRCGJNSA-N. The full InChI is InChI=1S/C14H18F3N3O/c1-9-8-20(7-5-13(9,21)10-2-3-10)12-18-6-4-11(19-12)14(15,16)17/h4,6,9-10,21H,2-3,5,7-8H2,1H3/t9-,13+/m0/s1.
What are the key properties of (3S,4S)-4-cyclopropyl-3-methyl-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-ol?
(3S,4S)-4-cyclopropyl-3-methyl-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-ol has a molecular weight of 301.31 g/mol, XLogP of 2.48, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-cyclopropyl-3-methyl-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-ol is sourced from PubChem (CID 164634171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).