1-[(3S,4R)-1-(6-amino-5-fluoropyrimidin-4-yl)-4-(trifluoromethyl)piperidin-3-yl]piperidin-2-one

C15H19F4N5O — CID 138511087

IUPAC1-[(3S,4R)-1-(6-amino-5-fluoropyrimidin-4-yl)-4-(trifluoromethyl)piperidin-3-yl]piperidin-2-one
SMILESNc1ncnc(N2CC[C@@H](C(F)(F)F)[C@H](N3CCCCC3=O)C2)c1F
InChIInChI=1S/C15H19F4N5O/c16-12-13(20)21-8-22-14(12)23-6-4-9(15(17,18)19)10(7-23)24-5-2-1-3-11(24)25/h8-10H,1-7H2,(H2,20,21,22)/t9-,10-/m1/s1
InChIKeyKDIHOBYKJFTJMV-NXEZZACHSA-N
MW361.34 g/mol
LogP1.97
Rot. Bonds2

About 1-[(3S,4R)-1-(6-amino-5-fluoropyrimidin-4-yl)-4-(trifluoromethyl)piperidin-3-yl]piperidin-2-one

1-[(3S,4R)-1-(6-amino-5-fluoropyrimidin-4-yl)-4-(trifluoromethyl)piperidin-3-yl]piperidin-2-one (PubChem CID 138511087) has the molecular formula C15H19F4N5O and a molecular weight of 361.34 g/mol. Its IUPAC name is 1-[(3S,4R)-1-(6-amino-5-fluoropyrimidin-4-yl)-4-(trifluoromethyl)piperidin-3-yl]piperidin-2-one.

Molecular Properties

Compound Name1-[(3S,4R)-1-(6-amino-5-fluoropyrimidin-4-yl)-4-(trifluoromethyl)piperidin-3-yl]piperidin-2-one
PubChem CID138511087
Molecular FormulaC15H19F4N5O
Molecular Weight361.34 g/mol
Exact Mass361.15
IUPAC Name1-[(3S,4R)-1-(6-amino-5-fluoropyrimidin-4-yl)-4-(trifluoromethyl)piperidin-3-yl]piperidin-2-one
SMILESNc1ncnc(N2CC[C@@H](C(F)(F)F)[C@H](N3CCCCC3=O)C2)c1F
InChIInChI=1S/C15H19F4N5O/c16-12-13(20)21-8-22-14(12)23-6-4-9(15(17,18)19)10(7-23)24-5-2-1-3-11(24)25/h8-10H,1-7H2,(H2,20,21,22)/t9-,10-/m1/s1
InChIKeyKDIHOBYKJFTJMV-NXEZZACHSA-N
XLogP1.97
TPSA75.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.34
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4R)-1-(6-amino-5-fluoropyrimidin-4-yl)-4-(trifluoromethyl)piperidin-3-yl]piperidin-2-one?
The IUPAC name of 1-[(3S,4R)-1-(6-amino-5-fluoropyrimidin-4-yl)-4-(trifluoromethyl)piperidin-3-yl]piperidin-2-one (CID 138511087) is 1-[(3S,4R)-1-(6-amino-5-fluoropyrimidin-4-yl)-4-(trifluoromethyl)piperidin-3-yl]piperidin-2-one.
What is the SMILES notation for 1-[(3S,4R)-1-(6-amino-5-fluoropyrimidin-4-yl)-4-(trifluoromethyl)piperidin-3-yl]piperidin-2-one?
The canonical SMILES for 1-[(3S,4R)-1-(6-amino-5-fluoropyrimidin-4-yl)-4-(trifluoromethyl)piperidin-3-yl]piperidin-2-one is Nc1ncnc(N2CC[C@@H](C(F)(F)F)[C@H](N3CCCCC3=O)C2)c1F.
What is the InChIKey of 1-[(3S,4R)-1-(6-amino-5-fluoropyrimidin-4-yl)-4-(trifluoromethyl)piperidin-3-yl]piperidin-2-one?
The InChIKey is KDIHOBYKJFTJMV-NXEZZACHSA-N. The full InChI is InChI=1S/C15H19F4N5O/c16-12-13(20)21-8-22-14(12)23-6-4-9(15(17,18)19)10(7-23)24-5-2-1-3-11(24)25/h8-10H,1-7H2,(H2,20,21,22)/t9-,10-/m1/s1.
What are the key properties of 1-[(3S,4R)-1-(6-amino-5-fluoropyrimidin-4-yl)-4-(trifluoromethyl)piperidin-3-yl]piperidin-2-one?
1-[(3S,4R)-1-(6-amino-5-fluoropyrimidin-4-yl)-4-(trifluoromethyl)piperidin-3-yl]piperidin-2-one has a molecular weight of 361.34 g/mol, XLogP of 1.97, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4R)-1-(6-amino-5-fluoropyrimidin-4-yl)-4-(trifluoromethyl)piperidin-3-yl]piperidin-2-one is sourced from PubChem (CID 138511087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).