4,4-difluoro-N-[[(3S)-3-hydroxy-1-pyrimidin-2-ylpiperidin-3-yl]methyl]cyclohexane-1-carboxamide

C17H24F2N4O2 — CID 124977051

IUPAC4,4-difluoro-N-[[(3S)-3-hydroxy-1-pyrimidin-2-ylpiperidin-3-yl]methyl]cyclohexane-1-carboxamide
SMILESO=C(NC[C@@]1(O)CCCN(c2ncccn2)C1)C1CCC(F)(F)CC1
InChIInChI=1S/C17H24F2N4O2/c18-17(19)6-3-13(4-7-17)14(24)22-11-16(25)5-1-10-23(12-16)15-20-8-2-9-21-15/h2,8-9,13,25H,1,3-7,10-12H2,(H,22,24)/t16-/m0/s1
InChIKeyLJQYQFFNNFGNPD-INIZCTEOSA-N
MW354.40 g/mol
LogP1.75
Rot. Bonds4

About 4,4-difluoro-N-[[(3S)-3-hydroxy-1-pyrimidin-2-ylpiperidin-3-yl]methyl]cyclohexane-1-carboxamide

4,4-difluoro-N-[[(3S)-3-hydroxy-1-pyrimidin-2-ylpiperidin-3-yl]methyl]cyclohexane-1-carboxamide (PubChem CID 124977051) has the molecular formula C17H24F2N4O2 and a molecular weight of 354.40 g/mol. Its IUPAC name is 4,4-difluoro-N-[[(3S)-3-hydroxy-1-pyrimidin-2-ylpiperidin-3-yl]methyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name4,4-difluoro-N-[[(3S)-3-hydroxy-1-pyrimidin-2-ylpiperidin-3-yl]methyl]cyclohexane-1-carboxamide
PubChem CID124977051
Molecular FormulaC17H24F2N4O2
Molecular Weight354.40 g/mol
Exact Mass354.19
IUPAC Name4,4-difluoro-N-[[(3S)-3-hydroxy-1-pyrimidin-2-ylpiperidin-3-yl]methyl]cyclohexane-1-carboxamide
SMILESO=C(NC[C@@]1(O)CCCN(c2ncccn2)C1)C1CCC(F)(F)CC1
InChIInChI=1S/C17H24F2N4O2/c18-17(19)6-3-13(4-7-17)14(24)22-11-16(25)5-1-10-23(12-16)15-20-8-2-9-21-15/h2,8-9,13,25H,1,3-7,10-12H2,(H,22,24)/t16-/m0/s1
InChIKeyLJQYQFFNNFGNPD-INIZCTEOSA-N
XLogP1.75
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.40
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4,4-difluoro-N-[[(3S)-3-hydroxy-1-pyrimidin-2-ylpiperidin-3-yl]methyl]cyclohexane-1-carboxamide?
The IUPAC name of 4,4-difluoro-N-[[(3S)-3-hydroxy-1-pyrimidin-2-ylpiperidin-3-yl]methyl]cyclohexane-1-carboxamide (CID 124977051) is 4,4-difluoro-N-[[(3S)-3-hydroxy-1-pyrimidin-2-ylpiperidin-3-yl]methyl]cyclohexane-1-carboxamide.
What is the SMILES notation for 4,4-difluoro-N-[[(3S)-3-hydroxy-1-pyrimidin-2-ylpiperidin-3-yl]methyl]cyclohexane-1-carboxamide?
The canonical SMILES for 4,4-difluoro-N-[[(3S)-3-hydroxy-1-pyrimidin-2-ylpiperidin-3-yl]methyl]cyclohexane-1-carboxamide is O=C(NC[C@@]1(O)CCCN(c2ncccn2)C1)C1CCC(F)(F)CC1.
What is the InChIKey of 4,4-difluoro-N-[[(3S)-3-hydroxy-1-pyrimidin-2-ylpiperidin-3-yl]methyl]cyclohexane-1-carboxamide?
The InChIKey is LJQYQFFNNFGNPD-INIZCTEOSA-N. The full InChI is InChI=1S/C17H24F2N4O2/c18-17(19)6-3-13(4-7-17)14(24)22-11-16(25)5-1-10-23(12-16)15-20-8-2-9-21-15/h2,8-9,13,25H,1,3-7,10-12H2,(H,22,24)/t16-/m0/s1.
What are the key properties of 4,4-difluoro-N-[[(3S)-3-hydroxy-1-pyrimidin-2-ylpiperidin-3-yl]methyl]cyclohexane-1-carboxamide?
4,4-difluoro-N-[[(3S)-3-hydroxy-1-pyrimidin-2-ylpiperidin-3-yl]methyl]cyclohexane-1-carboxamide has a molecular weight of 354.40 g/mol, XLogP of 1.75, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-difluoro-N-[[(3S)-3-hydroxy-1-pyrimidin-2-ylpiperidin-3-yl]methyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 124977051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).