3-[(3R,4S)-4-(dimethylamino)-1-[2-(dimethylamino)-6-(trifluoromethyl)pyrimidin-4-yl]piperidin-3-yl]propan-1-ol

C17H28F3N5O — CID 72920135

IUPAC3-[(3R,4S)-4-(dimethylamino)-1-[2-(dimethylamino)-6-(trifluoromethyl)pyrimidin-4-yl]piperidin-3-yl]propan-1-ol
SMILESCN(C)c1nc(N2CC[C@H](N(C)C)[C@H](CCCO)C2)cc(C(F)(F)F)n1
InChIInChI=1S/C17H28F3N5O/c1-23(2)13-7-8-25(11-12(13)6-5-9-26)15-10-14(17(18,19)20)21-16(22-15)24(3)4/h10,12-13,26H,5-9,11H2,1-4H3/t12-,13+/m1/s1
InChIKeyIXOOBNFPPCMBDW-OLZOCXBDSA-N
MW375.44 g/mol
LogP2.09
Rot. Bonds6

About 3-[(3R,4S)-4-(dimethylamino)-1-[2-(dimethylamino)-6-(trifluoromethyl)pyrimidin-4-yl]piperidin-3-yl]propan-1-ol

3-[(3R,4S)-4-(dimethylamino)-1-[2-(dimethylamino)-6-(trifluoromethyl)pyrimidin-4-yl]piperidin-3-yl]propan-1-ol (PubChem CID 72920135) has the molecular formula C17H28F3N5O and a molecular weight of 375.44 g/mol. Its IUPAC name is 3-[(3R,4S)-4-(dimethylamino)-1-[2-(dimethylamino)-6-(trifluoromethyl)pyrimidin-4-yl]piperidin-3-yl]propan-1-ol.

Molecular Properties

Compound Name3-[(3R,4S)-4-(dimethylamino)-1-[2-(dimethylamino)-6-(trifluoromethyl)pyrimidin-4-yl]piperidin-3-yl]propan-1-ol
PubChem CID72920135
Molecular FormulaC17H28F3N5O
Molecular Weight375.44 g/mol
Exact Mass375.22
IUPAC Name3-[(3R,4S)-4-(dimethylamino)-1-[2-(dimethylamino)-6-(trifluoromethyl)pyrimidin-4-yl]piperidin-3-yl]propan-1-ol
SMILESCN(C)c1nc(N2CC[C@H](N(C)C)[C@H](CCCO)C2)cc(C(F)(F)F)n1
InChIInChI=1S/C17H28F3N5O/c1-23(2)13-7-8-25(11-12(13)6-5-9-26)15-10-14(17(18,19)20)21-16(22-15)24(3)4/h10,12-13,26H,5-9,11H2,1-4H3/t12-,13+/m1/s1
InChIKeyIXOOBNFPPCMBDW-OLZOCXBDSA-N
XLogP2.09
TPSA55.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.44
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(3R,4S)-4-(dimethylamino)-1-[2-(dimethylamino)-6-(trifluoromethyl)pyrimidin-4-yl]piperidin-3-yl]propan-1-ol?
The IUPAC name of 3-[(3R,4S)-4-(dimethylamino)-1-[2-(dimethylamino)-6-(trifluoromethyl)pyrimidin-4-yl]piperidin-3-yl]propan-1-ol (CID 72920135) is 3-[(3R,4S)-4-(dimethylamino)-1-[2-(dimethylamino)-6-(trifluoromethyl)pyrimidin-4-yl]piperidin-3-yl]propan-1-ol.
What is the SMILES notation for 3-[(3R,4S)-4-(dimethylamino)-1-[2-(dimethylamino)-6-(trifluoromethyl)pyrimidin-4-yl]piperidin-3-yl]propan-1-ol?
The canonical SMILES for 3-[(3R,4S)-4-(dimethylamino)-1-[2-(dimethylamino)-6-(trifluoromethyl)pyrimidin-4-yl]piperidin-3-yl]propan-1-ol is CN(C)c1nc(N2CC[C@H](N(C)C)[C@H](CCCO)C2)cc(C(F)(F)F)n1.
What is the InChIKey of 3-[(3R,4S)-4-(dimethylamino)-1-[2-(dimethylamino)-6-(trifluoromethyl)pyrimidin-4-yl]piperidin-3-yl]propan-1-ol?
The InChIKey is IXOOBNFPPCMBDW-OLZOCXBDSA-N. The full InChI is InChI=1S/C17H28F3N5O/c1-23(2)13-7-8-25(11-12(13)6-5-9-26)15-10-14(17(18,19)20)21-16(22-15)24(3)4/h10,12-13,26H,5-9,11H2,1-4H3/t12-,13+/m1/s1.
What are the key properties of 3-[(3R,4S)-4-(dimethylamino)-1-[2-(dimethylamino)-6-(trifluoromethyl)pyrimidin-4-yl]piperidin-3-yl]propan-1-ol?
3-[(3R,4S)-4-(dimethylamino)-1-[2-(dimethylamino)-6-(trifluoromethyl)pyrimidin-4-yl]piperidin-3-yl]propan-1-ol has a molecular weight of 375.44 g/mol, XLogP of 2.09, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R,4S)-4-(dimethylamino)-1-[2-(dimethylamino)-6-(trifluoromethyl)pyrimidin-4-yl]piperidin-3-yl]propan-1-ol is sourced from PubChem (CID 72920135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).