(3R,4R)-1-[5,6-difluoro-1-[(4-methyl-1,3-thiazol-2-yl)methyl]benzimidazol-2-yl]-4-fluoropiperidin-3-amine

C17H18F3N5S — CID 154635606

IUPAC(3R,4R)-1-[5,6-difluoro-1-[(4-methyl-1,3-thiazol-2-yl)methyl]benzimidazol-2-yl]-4-fluoropiperidin-3-amine
SMILESCc1csc(Cn2c(N3CC[C@@H](F)[C@H](N)C3)nc3cc(F)c(F)cc32)n1
InChIInChI=1S/C17H18F3N5S/c1-9-8-26-16(22-9)7-25-15-5-12(20)11(19)4-14(15)23-17(25)24-3-2-10(18)13(21)6-24/h4-5,8,10,13H,2-3,6-7,21H2,1H3/t10-,13-/m1/s1
InChIKeyBCANYFFZTNHECD-ZWNOBZJWSA-N
MW381.43 g/mol
LogP3.00
Rot. Bonds3

About (3R,4R)-1-[5,6-difluoro-1-[(4-methyl-1,3-thiazol-2-yl)methyl]benzimidazol-2-yl]-4-fluoropiperidin-3-amine

(3R,4R)-1-[5,6-difluoro-1-[(4-methyl-1,3-thiazol-2-yl)methyl]benzimidazol-2-yl]-4-fluoropiperidin-3-amine (PubChem CID 154635606) has the molecular formula C17H18F3N5S and a molecular weight of 381.43 g/mol. Its IUPAC name is (3R,4R)-1-[5,6-difluoro-1-[(4-methyl-1,3-thiazol-2-yl)methyl]benzimidazol-2-yl]-4-fluoropiperidin-3-amine.

Molecular Properties

Compound Name(3R,4R)-1-[5,6-difluoro-1-[(4-methyl-1,3-thiazol-2-yl)methyl]benzimidazol-2-yl]-4-fluoropiperidin-3-amine
PubChem CID154635606
Molecular FormulaC17H18F3N5S
Molecular Weight381.43 g/mol
Exact Mass381.12
IUPAC Name(3R,4R)-1-[5,6-difluoro-1-[(4-methyl-1,3-thiazol-2-yl)methyl]benzimidazol-2-yl]-4-fluoropiperidin-3-amine
SMILESCc1csc(Cn2c(N3CC[C@@H](F)[C@H](N)C3)nc3cc(F)c(F)cc32)n1
InChIInChI=1S/C17H18F3N5S/c1-9-8-26-16(22-9)7-25-15-5-12(20)11(19)4-14(15)23-17(25)24-3-2-10(18)13(21)6-24/h4-5,8,10,13H,2-3,6-7,21H2,1H3/t10-,13-/m1/s1
InChIKeyBCANYFFZTNHECD-ZWNOBZJWSA-N
XLogP3.00
TPSA59.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-1-[5,6-difluoro-1-[(4-methyl-1,3-thiazol-2-yl)methyl]benzimidazol-2-yl]-4-fluoropiperidin-3-amine?
The IUPAC name of (3R,4R)-1-[5,6-difluoro-1-[(4-methyl-1,3-thiazol-2-yl)methyl]benzimidazol-2-yl]-4-fluoropiperidin-3-amine (CID 154635606) is (3R,4R)-1-[5,6-difluoro-1-[(4-methyl-1,3-thiazol-2-yl)methyl]benzimidazol-2-yl]-4-fluoropiperidin-3-amine.
What is the SMILES notation for (3R,4R)-1-[5,6-difluoro-1-[(4-methyl-1,3-thiazol-2-yl)methyl]benzimidazol-2-yl]-4-fluoropiperidin-3-amine?
The canonical SMILES for (3R,4R)-1-[5,6-difluoro-1-[(4-methyl-1,3-thiazol-2-yl)methyl]benzimidazol-2-yl]-4-fluoropiperidin-3-amine is Cc1csc(Cn2c(N3CC[C@@H](F)[C@H](N)C3)nc3cc(F)c(F)cc32)n1.
What is the InChIKey of (3R,4R)-1-[5,6-difluoro-1-[(4-methyl-1,3-thiazol-2-yl)methyl]benzimidazol-2-yl]-4-fluoropiperidin-3-amine?
The InChIKey is BCANYFFZTNHECD-ZWNOBZJWSA-N. The full InChI is InChI=1S/C17H18F3N5S/c1-9-8-26-16(22-9)7-25-15-5-12(20)11(19)4-14(15)23-17(25)24-3-2-10(18)13(21)6-24/h4-5,8,10,13H,2-3,6-7,21H2,1H3/t10-,13-/m1/s1.
What are the key properties of (3R,4R)-1-[5,6-difluoro-1-[(4-methyl-1,3-thiazol-2-yl)methyl]benzimidazol-2-yl]-4-fluoropiperidin-3-amine?
(3R,4R)-1-[5,6-difluoro-1-[(4-methyl-1,3-thiazol-2-yl)methyl]benzimidazol-2-yl]-4-fluoropiperidin-3-amine has a molecular weight of 381.43 g/mol, XLogP of 3.00, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-1-[5,6-difluoro-1-[(4-methyl-1,3-thiazol-2-yl)methyl]benzimidazol-2-yl]-4-fluoropiperidin-3-amine is sourced from PubChem (CID 154635606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).