(3S,4S)-4-[[[2-pyrrolidin-1-yl-6-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]piperidin-3-ol

C15H22F3N5O — CID 56903149

IUPAC(3S,4S)-4-[[[2-pyrrolidin-1-yl-6-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]piperidin-3-ol
SMILESO[C@@H]1CNCC[C@H]1CNc1cc(C(F)(F)F)nc(N2CCCC2)n1
InChIInChI=1S/C15H22F3N5O/c16-15(17,18)12-7-13(20-8-10-3-4-19-9-11(10)24)22-14(21-12)23-5-1-2-6-23/h7,10-11,19,24H,1-6,8-9H2,(H,20,21,22)/t10-,11+/m0/s1
InChIKeyOBWOYBWKPFPSRA-WDEREUQCSA-N
MW345.37 g/mol
LogP1.48
Rot. Bonds4

About (3S,4S)-4-[[[2-pyrrolidin-1-yl-6-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]piperidin-3-ol

(3S,4S)-4-[[[2-pyrrolidin-1-yl-6-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]piperidin-3-ol (PubChem CID 56903149) has the molecular formula C15H22F3N5O and a molecular weight of 345.37 g/mol. Its IUPAC name is (3S,4S)-4-[[[2-pyrrolidin-1-yl-6-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]piperidin-3-ol.

Molecular Properties

Compound Name(3S,4S)-4-[[[2-pyrrolidin-1-yl-6-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]piperidin-3-ol
PubChem CID56903149
Molecular FormulaC15H22F3N5O
Molecular Weight345.37 g/mol
Exact Mass345.18
IUPAC Name(3S,4S)-4-[[[2-pyrrolidin-1-yl-6-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]piperidin-3-ol
SMILESO[C@@H]1CNCC[C@H]1CNc1cc(C(F)(F)F)nc(N2CCCC2)n1
InChIInChI=1S/C15H22F3N5O/c16-15(17,18)12-7-13(20-8-10-3-4-19-9-11(10)24)22-14(21-12)23-5-1-2-6-23/h7,10-11,19,24H,1-6,8-9H2,(H,20,21,22)/t10-,11+/m0/s1
InChIKeyOBWOYBWKPFPSRA-WDEREUQCSA-N
XLogP1.48
TPSA73.31 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.37
LogP ≤ 51.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-[[[2-pyrrolidin-1-yl-6-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]piperidin-3-ol?
The IUPAC name of (3S,4S)-4-[[[2-pyrrolidin-1-yl-6-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]piperidin-3-ol (CID 56903149) is (3S,4S)-4-[[[2-pyrrolidin-1-yl-6-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]piperidin-3-ol.
What is the SMILES notation for (3S,4S)-4-[[[2-pyrrolidin-1-yl-6-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]piperidin-3-ol?
The canonical SMILES for (3S,4S)-4-[[[2-pyrrolidin-1-yl-6-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]piperidin-3-ol is O[C@@H]1CNCC[C@H]1CNc1cc(C(F)(F)F)nc(N2CCCC2)n1.
What is the InChIKey of (3S,4S)-4-[[[2-pyrrolidin-1-yl-6-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]piperidin-3-ol?
The InChIKey is OBWOYBWKPFPSRA-WDEREUQCSA-N. The full InChI is InChI=1S/C15H22F3N5O/c16-15(17,18)12-7-13(20-8-10-3-4-19-9-11(10)24)22-14(21-12)23-5-1-2-6-23/h7,10-11,19,24H,1-6,8-9H2,(H,20,21,22)/t10-,11+/m0/s1.
What are the key properties of (3S,4S)-4-[[[2-pyrrolidin-1-yl-6-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]piperidin-3-ol?
(3S,4S)-4-[[[2-pyrrolidin-1-yl-6-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]piperidin-3-ol has a molecular weight of 345.37 g/mol, XLogP of 1.48, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-[[[2-pyrrolidin-1-yl-6-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]piperidin-3-ol is sourced from PubChem (CID 56903149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).