(1R)-2-N-[4-(2,4-difluorophenyl)-2-pyridinyl]-1-N-[1-[4-(5-methyl-2,5-dihydro-1,2,4-oxadiazol-3-yl)phenyl]piperidin-3-yl]cyclohexane-1,2-diamine

C31H36F2N6O — CID 144513198

IUPAC(1R)-2-N-[4-(2,4-difluorophenyl)-2-pyridinyl]-1-N-[1-[4-(5-methyl-2,5-dihydro-1,2,4-oxadiazol-3-yl)phenyl]piperidin-3-yl]cyclohexane-1,2-diamine
SMILESCC1N=C(c2ccc(N3CCCC(N[C@@H]4CCCCC4Nc4cc(-c5ccc(F)cc5F)ccn4)C3)cc2)NO1
InChIInChI=1S/C31H36F2N6O/c1-20-35-31(38-40-20)21-8-11-25(12-9-21)39-16-4-5-24(19-39)36-28-6-2-3-7-29(28)37-30-17-22(14-15-34-30)26-13-10-23(32)18-27(26)33/h8-15,17-18,20,24,28-29,36H,2-7,16,19H2,1H3,(H,34,37)(H,35,38)/t20?,24?,28-,29?/m1/s1
InChIKeyKTJWQBWXPKFUPX-KYMKYWDISA-N
MW546.67 g/mol
LogP5.64
Rot. Bonds7

About (1R)-2-N-[4-(2,4-difluorophenyl)-2-pyridinyl]-1-N-[1-[4-(5-methyl-2,5-dihydro-1,2,4-oxadiazol-3-yl)phenyl]piperidin-3-yl]cyclohexane-1,2-diamine

(1R)-2-N-[4-(2,4-difluorophenyl)-2-pyridinyl]-1-N-[1-[4-(5-methyl-2,5-dihydro-1,2,4-oxadiazol-3-yl)phenyl]piperidin-3-yl]cyclohexane-1,2-diamine (PubChem CID 144513198) has the molecular formula C31H36F2N6O and a molecular weight of 546.67 g/mol. Its IUPAC name is (1R)-2-N-[4-(2,4-difluorophenyl)-2-pyridinyl]-1-N-[1-[4-(5-methyl-2,5-dihydro-1,2,4-oxadiazol-3-yl)phenyl]piperidin-3-yl]cyclohexane-1,2-diamine.

Molecular Properties

Compound Name(1R)-2-N-[4-(2,4-difluorophenyl)-2-pyridinyl]-1-N-[1-[4-(5-methyl-2,5-dihydro-1,2,4-oxadiazol-3-yl)phenyl]piperidin-3-yl]cyclohexane-1,2-diamine
PubChem CID144513198
Molecular FormulaC31H36F2N6O
Molecular Weight546.67 g/mol
Exact Mass546.29
IUPAC Name(1R)-2-N-[4-(2,4-difluorophenyl)-2-pyridinyl]-1-N-[1-[4-(5-methyl-2,5-dihydro-1,2,4-oxadiazol-3-yl)phenyl]piperidin-3-yl]cyclohexane-1,2-diamine
SMILESCC1N=C(c2ccc(N3CCCC(N[C@@H]4CCCCC4Nc4cc(-c5ccc(F)cc5F)ccn4)C3)cc2)NO1
InChIInChI=1S/C31H36F2N6O/c1-20-35-31(38-40-20)21-8-11-25(12-9-21)39-16-4-5-24(19-39)36-28-6-2-3-7-29(28)37-30-17-22(14-15-34-30)26-13-10-23(32)18-27(26)33/h8-15,17-18,20,24,28-29,36H,2-7,16,19H2,1H3,(H,34,37)(H,35,38)/t20?,24?,28-,29?/m1/s1
InChIKeyKTJWQBWXPKFUPX-KYMKYWDISA-N
XLogP5.64
TPSA73.81 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.67
LogP ≤ 55.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (1R)-2-N-[4-(2,4-difluorophenyl)-2-pyridinyl]-1-N-[1-[4-(5-methyl-2,5-dihydro-1,2,4-oxadiazol-3-yl)phenyl]piperidin-3-yl]cyclohexane-1,2-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R)-2-N-[4-(2,4-difluorophenyl)-2-pyridinyl]-1-N-[1-[4-(5-methyl-2,5-dihydro-1,2,4-oxadiazol-3-yl)phenyl]piperidin-3-yl]cyclohexane-1,2-diamine?
The IUPAC name of (1R)-2-N-[4-(2,4-difluorophenyl)-2-pyridinyl]-1-N-[1-[4-(5-methyl-2,5-dihydro-1,2,4-oxadiazol-3-yl)phenyl]piperidin-3-yl]cyclohexane-1,2-diamine (CID 144513198) is (1R)-2-N-[4-(2,4-difluorophenyl)-2-pyridinyl]-1-N-[1-[4-(5-methyl-2,5-dihydro-1,2,4-oxadiazol-3-yl)phenyl]piperidin-3-yl]cyclohexane-1,2-diamine.
What is the SMILES notation for (1R)-2-N-[4-(2,4-difluorophenyl)-2-pyridinyl]-1-N-[1-[4-(5-methyl-2,5-dihydro-1,2,4-oxadiazol-3-yl)phenyl]piperidin-3-yl]cyclohexane-1,2-diamine?
The canonical SMILES for (1R)-2-N-[4-(2,4-difluorophenyl)-2-pyridinyl]-1-N-[1-[4-(5-methyl-2,5-dihydro-1,2,4-oxadiazol-3-yl)phenyl]piperidin-3-yl]cyclohexane-1,2-diamine is CC1N=C(c2ccc(N3CCCC(N[C@@H]4CCCCC4Nc4cc(-c5ccc(F)cc5F)ccn4)C3)cc2)NO1.
What is the InChIKey of (1R)-2-N-[4-(2,4-difluorophenyl)-2-pyridinyl]-1-N-[1-[4-(5-methyl-2,5-dihydro-1,2,4-oxadiazol-3-yl)phenyl]piperidin-3-yl]cyclohexane-1,2-diamine?
The InChIKey is KTJWQBWXPKFUPX-KYMKYWDISA-N. The full InChI is InChI=1S/C31H36F2N6O/c1-20-35-31(38-40-20)21-8-11-25(12-9-21)39-16-4-5-24(19-39)36-28-6-2-3-7-29(28)37-30-17-22(14-15-34-30)26-13-10-23(32)18-27(26)33/h8-15,17-18,20,24,28-29,36H,2-7,16,19H2,1H3,(H,34,37)(H,35,38)/t20?,24?,28-,29?/m1/s1.
What are the key properties of (1R)-2-N-[4-(2,4-difluorophenyl)-2-pyridinyl]-1-N-[1-[4-(5-methyl-2,5-dihydro-1,2,4-oxadiazol-3-yl)phenyl]piperidin-3-yl]cyclohexane-1,2-diamine?
(1R)-2-N-[4-(2,4-difluorophenyl)-2-pyridinyl]-1-N-[1-[4-(5-methyl-2,5-dihydro-1,2,4-oxadiazol-3-yl)phenyl]piperidin-3-yl]cyclohexane-1,2-diamine has a molecular weight of 546.67 g/mol, XLogP of 5.64, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-2-N-[4-(2,4-difluorophenyl)-2-pyridinyl]-1-N-[1-[4-(5-methyl-2,5-dihydro-1,2,4-oxadiazol-3-yl)phenyl]piperidin-3-yl]cyclohexane-1,2-diamine is sourced from PubChem (CID 144513198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).