(3R)-1-[1-[(5-chloro-2-pyridinyl)methyl]-5-fluorobenzimidazol-2-yl]-4,4-difluoropiperidin-3-amine

C18H17ClF3N5 — CID 155208618

IUPAC(3R)-1-[1-[(5-chloro-2-pyridinyl)methyl]-5-fluorobenzimidazol-2-yl]-4,4-difluoropiperidin-3-amine
SMILESN[C@@H]1CN(c2nc3cc(F)ccc3n2Cc2ccc(Cl)cn2)CCC1(F)F
InChIInChI=1S/C18H17ClF3N5/c19-11-1-3-13(24-8-11)9-27-15-4-2-12(20)7-14(15)25-17(27)26-6-5-18(21,22)16(23)10-26/h1-4,7-8,16H,5-6,9-10,23H2/t16-/m1/s1
InChIKeyNTBGMDVYEDDYJR-MRXNPFEDSA-N
MW395.82 g/mol
LogP3.44
Rot. Bonds3

About (3R)-1-[1-[(5-chloro-2-pyridinyl)methyl]-5-fluorobenzimidazol-2-yl]-4,4-difluoropiperidin-3-amine

(3R)-1-[1-[(5-chloro-2-pyridinyl)methyl]-5-fluorobenzimidazol-2-yl]-4,4-difluoropiperidin-3-amine (PubChem CID 155208618) has the molecular formula C18H17ClF3N5 and a molecular weight of 395.82 g/mol. Its IUPAC name is (3R)-1-[1-[(5-chloro-2-pyridinyl)methyl]-5-fluorobenzimidazol-2-yl]-4,4-difluoropiperidin-3-amine.

Molecular Properties

Compound Name(3R)-1-[1-[(5-chloro-2-pyridinyl)methyl]-5-fluorobenzimidazol-2-yl]-4,4-difluoropiperidin-3-amine
PubChem CID155208618
Molecular FormulaC18H17ClF3N5
Molecular Weight395.82 g/mol
Exact Mass395.11
IUPAC Name(3R)-1-[1-[(5-chloro-2-pyridinyl)methyl]-5-fluorobenzimidazol-2-yl]-4,4-difluoropiperidin-3-amine
SMILESN[C@@H]1CN(c2nc3cc(F)ccc3n2Cc2ccc(Cl)cn2)CCC1(F)F
InChIInChI=1S/C18H17ClF3N5/c19-11-1-3-13(24-8-11)9-27-15-4-2-12(20)7-14(15)25-17(27)26-6-5-18(21,22)16(23)10-26/h1-4,7-8,16H,5-6,9-10,23H2/t16-/m1/s1
InChIKeyNTBGMDVYEDDYJR-MRXNPFEDSA-N
XLogP3.44
TPSA59.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.82
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-[1-[(5-chloro-2-pyridinyl)methyl]-5-fluorobenzimidazol-2-yl]-4,4-difluoropiperidin-3-amine?
The IUPAC name of (3R)-1-[1-[(5-chloro-2-pyridinyl)methyl]-5-fluorobenzimidazol-2-yl]-4,4-difluoropiperidin-3-amine (CID 155208618) is (3R)-1-[1-[(5-chloro-2-pyridinyl)methyl]-5-fluorobenzimidazol-2-yl]-4,4-difluoropiperidin-3-amine.
What is the SMILES notation for (3R)-1-[1-[(5-chloro-2-pyridinyl)methyl]-5-fluorobenzimidazol-2-yl]-4,4-difluoropiperidin-3-amine?
The canonical SMILES for (3R)-1-[1-[(5-chloro-2-pyridinyl)methyl]-5-fluorobenzimidazol-2-yl]-4,4-difluoropiperidin-3-amine is N[C@@H]1CN(c2nc3cc(F)ccc3n2Cc2ccc(Cl)cn2)CCC1(F)F.
What is the InChIKey of (3R)-1-[1-[(5-chloro-2-pyridinyl)methyl]-5-fluorobenzimidazol-2-yl]-4,4-difluoropiperidin-3-amine?
The InChIKey is NTBGMDVYEDDYJR-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H17ClF3N5/c19-11-1-3-13(24-8-11)9-27-15-4-2-12(20)7-14(15)25-17(27)26-6-5-18(21,22)16(23)10-26/h1-4,7-8,16H,5-6,9-10,23H2/t16-/m1/s1.
What are the key properties of (3R)-1-[1-[(5-chloro-2-pyridinyl)methyl]-5-fluorobenzimidazol-2-yl]-4,4-difluoropiperidin-3-amine?
(3R)-1-[1-[(5-chloro-2-pyridinyl)methyl]-5-fluorobenzimidazol-2-yl]-4,4-difluoropiperidin-3-amine has a molecular weight of 395.82 g/mol, XLogP of 3.44, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[1-[(5-chloro-2-pyridinyl)methyl]-5-fluorobenzimidazol-2-yl]-4,4-difluoropiperidin-3-amine is sourced from PubChem (CID 155208618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).