(2S,6S)-2-(2-cyclopropylpyrimidin-5-yl)-6-methyl-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol

C20H22F3N3O — CID 168826702

IUPAC(2S,6S)-2-(2-cyclopropylpyrimidin-5-yl)-6-methyl-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol
SMILESC[C@H]1CC(O)(c2ccc(C(F)(F)F)cc2)C[C@@H](c2cnc(C3CC3)nc2)N1
InChIInChI=1S/C20H22F3N3O/c1-12-8-19(27,15-4-6-16(7-5-15)20(21,22)23)9-17(26-12)14-10-24-18(25-11-14)13-2-3-13/h4-7,10-13,17,26-27H,2-3,8-9H2,1H3/t12-,17-,19?/m0/s1
InChIKeySCRKSXBYYZCGIN-OWVMMGIVSA-N
MW377.41 g/mol
LogP4.07
Rot. Bonds3

About (2S,6S)-2-(2-cyclopropylpyrimidin-5-yl)-6-methyl-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol

(2S,6S)-2-(2-cyclopropylpyrimidin-5-yl)-6-methyl-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol (PubChem CID 168826702) has the molecular formula C20H22F3N3O and a molecular weight of 377.41 g/mol. Its IUPAC name is (2S,6S)-2-(2-cyclopropylpyrimidin-5-yl)-6-methyl-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol.

Molecular Properties

Compound Name(2S,6S)-2-(2-cyclopropylpyrimidin-5-yl)-6-methyl-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol
PubChem CID168826702
Molecular FormulaC20H22F3N3O
Molecular Weight377.41 g/mol
Exact Mass377.17
IUPAC Name(2S,6S)-2-(2-cyclopropylpyrimidin-5-yl)-6-methyl-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol
SMILESC[C@H]1CC(O)(c2ccc(C(F)(F)F)cc2)C[C@@H](c2cnc(C3CC3)nc2)N1
InChIInChI=1S/C20H22F3N3O/c1-12-8-19(27,15-4-6-16(7-5-15)20(21,22)23)9-17(26-12)14-10-24-18(25-11-14)13-2-3-13/h4-7,10-13,17,26-27H,2-3,8-9H2,1H3/t12-,17-,19?/m0/s1
InChIKeySCRKSXBYYZCGIN-OWVMMGIVSA-N
XLogP4.07
TPSA58.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.41
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,6S)-2-(2-cyclopropylpyrimidin-5-yl)-6-methyl-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol?
The IUPAC name of (2S,6S)-2-(2-cyclopropylpyrimidin-5-yl)-6-methyl-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol (CID 168826702) is (2S,6S)-2-(2-cyclopropylpyrimidin-5-yl)-6-methyl-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol.
What is the SMILES notation for (2S,6S)-2-(2-cyclopropylpyrimidin-5-yl)-6-methyl-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol?
The canonical SMILES for (2S,6S)-2-(2-cyclopropylpyrimidin-5-yl)-6-methyl-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol is C[C@H]1CC(O)(c2ccc(C(F)(F)F)cc2)C[C@@H](c2cnc(C3CC3)nc2)N1.
What is the InChIKey of (2S,6S)-2-(2-cyclopropylpyrimidin-5-yl)-6-methyl-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol?
The InChIKey is SCRKSXBYYZCGIN-OWVMMGIVSA-N. The full InChI is InChI=1S/C20H22F3N3O/c1-12-8-19(27,15-4-6-16(7-5-15)20(21,22)23)9-17(26-12)14-10-24-18(25-11-14)13-2-3-13/h4-7,10-13,17,26-27H,2-3,8-9H2,1H3/t12-,17-,19?/m0/s1.
What are the key properties of (2S,6S)-2-(2-cyclopropylpyrimidin-5-yl)-6-methyl-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol?
(2S,6S)-2-(2-cyclopropylpyrimidin-5-yl)-6-methyl-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol has a molecular weight of 377.41 g/mol, XLogP of 4.07, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6S)-2-(2-cyclopropylpyrimidin-5-yl)-6-methyl-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol is sourced from PubChem (CID 168826702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).