(3R,4R)-1-[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-5,6-difluorobenzimidazol-2-yl]-4-fluoropiperidin-3-amine

C18H20F3N5O — CID 151087598

IUPAC(3R,4R)-1-[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-5,6-difluorobenzimidazol-2-yl]-4-fluoropiperidin-3-amine
SMILESCc1nc(Cn2c(N3CC[C@@H](F)[C@H](N)C3)nc3cc(F)c(F)cc32)oc1C
InChIInChI=1S/C18H20F3N5O/c1-9-10(2)27-17(23-9)8-26-16-6-13(21)12(20)5-15(16)24-18(26)25-4-3-11(19)14(22)7-25/h5-6,11,14H,3-4,7-8,22H2,1-2H3/t11-,14-/m1/s1
InChIKeyMLKZJGHAUXIXDZ-BXUZGUMPSA-N
MW379.39 g/mol
LogP2.84
Rot. Bonds3

About (3R,4R)-1-[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-5,6-difluorobenzimidazol-2-yl]-4-fluoropiperidin-3-amine

(3R,4R)-1-[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-5,6-difluorobenzimidazol-2-yl]-4-fluoropiperidin-3-amine (PubChem CID 151087598) has the molecular formula C18H20F3N5O and a molecular weight of 379.39 g/mol. Its IUPAC name is (3R,4R)-1-[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-5,6-difluorobenzimidazol-2-yl]-4-fluoropiperidin-3-amine.

Molecular Properties

Compound Name(3R,4R)-1-[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-5,6-difluorobenzimidazol-2-yl]-4-fluoropiperidin-3-amine
PubChem CID151087598
Molecular FormulaC18H20F3N5O
Molecular Weight379.39 g/mol
Exact Mass379.16
IUPAC Name(3R,4R)-1-[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-5,6-difluorobenzimidazol-2-yl]-4-fluoropiperidin-3-amine
SMILESCc1nc(Cn2c(N3CC[C@@H](F)[C@H](N)C3)nc3cc(F)c(F)cc32)oc1C
InChIInChI=1S/C18H20F3N5O/c1-9-10(2)27-17(23-9)8-26-16-6-13(21)12(20)5-15(16)24-18(26)25-4-3-11(19)14(22)7-25/h5-6,11,14H,3-4,7-8,22H2,1-2H3/t11-,14-/m1/s1
InChIKeyMLKZJGHAUXIXDZ-BXUZGUMPSA-N
XLogP2.84
TPSA73.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.39
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-1-[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-5,6-difluorobenzimidazol-2-yl]-4-fluoropiperidin-3-amine?
The IUPAC name of (3R,4R)-1-[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-5,6-difluorobenzimidazol-2-yl]-4-fluoropiperidin-3-amine (CID 151087598) is (3R,4R)-1-[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-5,6-difluorobenzimidazol-2-yl]-4-fluoropiperidin-3-amine.
What is the SMILES notation for (3R,4R)-1-[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-5,6-difluorobenzimidazol-2-yl]-4-fluoropiperidin-3-amine?
The canonical SMILES for (3R,4R)-1-[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-5,6-difluorobenzimidazol-2-yl]-4-fluoropiperidin-3-amine is Cc1nc(Cn2c(N3CC[C@@H](F)[C@H](N)C3)nc3cc(F)c(F)cc32)oc1C.
What is the InChIKey of (3R,4R)-1-[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-5,6-difluorobenzimidazol-2-yl]-4-fluoropiperidin-3-amine?
The InChIKey is MLKZJGHAUXIXDZ-BXUZGUMPSA-N. The full InChI is InChI=1S/C18H20F3N5O/c1-9-10(2)27-17(23-9)8-26-16-6-13(21)12(20)5-15(16)24-18(26)25-4-3-11(19)14(22)7-25/h5-6,11,14H,3-4,7-8,22H2,1-2H3/t11-,14-/m1/s1.
What are the key properties of (3R,4R)-1-[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-5,6-difluorobenzimidazol-2-yl]-4-fluoropiperidin-3-amine?
(3R,4R)-1-[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-5,6-difluorobenzimidazol-2-yl]-4-fluoropiperidin-3-amine has a molecular weight of 379.39 g/mol, XLogP of 2.84, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-1-[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-5,6-difluorobenzimidazol-2-yl]-4-fluoropiperidin-3-amine is sourced from PubChem (CID 151087598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).