1-[1-[[5-chloro-2-(trifluoromethoxy)phenyl]methyl]-5,6-difluorobenzimidazol-2-yl]-4-fluoropiperidin-3-amine

C20H17ClF6N4O — CID 175485549

IUPAC1-[1-[[5-chloro-2-(trifluoromethoxy)phenyl]methyl]-5,6-difluorobenzimidazol-2-yl]-4-fluoropiperidin-3-amine
SMILESNC1CN(c2nc3cc(F)c(F)cc3n2Cc2cc(Cl)ccc2OC(F)(F)F)CCC1F
InChIInChI=1S/C20H17ClF6N4O/c21-11-1-2-18(32-20(25,26)27)10(5-11)8-31-17-7-14(24)13(23)6-16(17)29-19(31)30-4-3-12(22)15(28)9-30/h1-2,5-7,12,15H,3-4,8-9,28H2
InChIKeyUOSNQMIUKQEVCU-UHFFFAOYSA-N
MW478.82 g/mol
LogP4.79
Rot. Bonds4

About 1-[1-[[5-chloro-2-(trifluoromethoxy)phenyl]methyl]-5,6-difluorobenzimidazol-2-yl]-4-fluoropiperidin-3-amine

1-[1-[[5-chloro-2-(trifluoromethoxy)phenyl]methyl]-5,6-difluorobenzimidazol-2-yl]-4-fluoropiperidin-3-amine (PubChem CID 175485549) has the molecular formula C20H17ClF6N4O and a molecular weight of 478.82 g/mol. Its IUPAC name is 1-[1-[[5-chloro-2-(trifluoromethoxy)phenyl]methyl]-5,6-difluorobenzimidazol-2-yl]-4-fluoropiperidin-3-amine.

Molecular Properties

Compound Name1-[1-[[5-chloro-2-(trifluoromethoxy)phenyl]methyl]-5,6-difluorobenzimidazol-2-yl]-4-fluoropiperidin-3-amine
PubChem CID175485549
Molecular FormulaC20H17ClF6N4O
Molecular Weight478.82 g/mol
Exact Mass478.10
IUPAC Name1-[1-[[5-chloro-2-(trifluoromethoxy)phenyl]methyl]-5,6-difluorobenzimidazol-2-yl]-4-fluoropiperidin-3-amine
SMILESNC1CN(c2nc3cc(F)c(F)cc3n2Cc2cc(Cl)ccc2OC(F)(F)F)CCC1F
InChIInChI=1S/C20H17ClF6N4O/c21-11-1-2-18(32-20(25,26)27)10(5-11)8-31-17-7-14(24)13(23)6-16(17)29-19(31)30-4-3-12(22)15(28)9-30/h1-2,5-7,12,15H,3-4,8-9,28H2
InChIKeyUOSNQMIUKQEVCU-UHFFFAOYSA-N
XLogP4.79
TPSA56.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.82
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[1-[(2,4-difluorophenyl)methyl]-5,6-difluorobenzimidazol-2-yl]-4-fluoropiperidin-3-amine
CID 175485497
(3R)-1-[1-[(5-chloropyrimidin-2-yl)methyl]-5,6-difluorobenzimidazol-2-yl]-4-fluoropiperidin-3-amine
CID 175561709
2-[[2-[(3R,4R)-3-amino-4-fluoropiperidin-1-yl]-6-chlorobenzimidazol-1-yl]methyl]benzonitrile
CID 175959377
(3R)-1-[5,6-difluoro-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]benzimidazol-2-yl]-4-fluoropiperidin-3-amine
CID 175485733
2-[2-[(3R,4R)-3-amino-4-fluoropiperidin-1-yl]-5,6-difluorobenzimidazol-1-yl]acetic acid
CID 154635712
(3R)-1-[5,6-difluoro-1-[(5-methyl-1,3-thiazol-2-yl)methyl]benzimidazol-2-yl]-4-fluoropiperidin-3-amine
CID 175485582
(3R,4R)-1-[5,6-difluoro-1-[(4-methyl-1,3-thiazol-2-yl)methyl]benzimidazol-2-yl]-4-fluoropiperidin-3-amine
CID 154635606
(3R,4R)-1-[1-[(5-chloro-2-pyridinyl)methyl]-5-fluorobenzimidazol-2-yl]-4-fluoropiperidin-3-amine
CID 162390756
(3R,4R)-1-[1-[(5-chloro-2-pyridinyl)methyl]-6-methylbenzimidazol-2-yl]-4-fluoropiperidin-3-amine
CID 155619701
3-[2-[(3R,4R)-3-amino-4-fluoropiperidin-1-yl]-5,6-difluorobenzimidazol-1-yl]-1-(4-chlorophenyl)pyrrolidin-2-one
CID 151215453
6-[[2-[(3R,4R)-3-amino-4-fluoropiperidin-1-yl]-5-chloro-6-(trifluoromethyl)benzimidazol-1-yl]methyl]pyridine-3-carbonitrile
CID 154635700
2-[2-[(3R,4R)-3-amino-4-fluoropiperidin-1-yl]-5,6-difluorobenzimidazol-1-yl]-N-propan-2-ylacetamide
CID 154635520

Frequently Asked Questions

What is the IUPAC name of 1-[1-[[5-chloro-2-(trifluoromethoxy)phenyl]methyl]-5,6-difluorobenzimidazol-2-yl]-4-fluoropiperidin-3-amine?
The IUPAC name of 1-[1-[[5-chloro-2-(trifluoromethoxy)phenyl]methyl]-5,6-difluorobenzimidazol-2-yl]-4-fluoropiperidin-3-amine (CID 175485549) is 1-[1-[[5-chloro-2-(trifluoromethoxy)phenyl]methyl]-5,6-difluorobenzimidazol-2-yl]-4-fluoropiperidin-3-amine.
What is the SMILES notation for 1-[1-[[5-chloro-2-(trifluoromethoxy)phenyl]methyl]-5,6-difluorobenzimidazol-2-yl]-4-fluoropiperidin-3-amine?
The canonical SMILES for 1-[1-[[5-chloro-2-(trifluoromethoxy)phenyl]methyl]-5,6-difluorobenzimidazol-2-yl]-4-fluoropiperidin-3-amine is NC1CN(c2nc3cc(F)c(F)cc3n2Cc2cc(Cl)ccc2OC(F)(F)F)CCC1F.
What is the InChIKey of 1-[1-[[5-chloro-2-(trifluoromethoxy)phenyl]methyl]-5,6-difluorobenzimidazol-2-yl]-4-fluoropiperidin-3-amine?
The InChIKey is UOSNQMIUKQEVCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClF6N4O/c21-11-1-2-18(32-20(25,26)27)10(5-11)8-31-17-7-14(24)13(23)6-16(17)29-19(31)30-4-3-12(22)15(28)9-30/h1-2,5-7,12,15H,3-4,8-9,28H2.
What are the key properties of 1-[1-[[5-chloro-2-(trifluoromethoxy)phenyl]methyl]-5,6-difluorobenzimidazol-2-yl]-4-fluoropiperidin-3-amine?
1-[1-[[5-chloro-2-(trifluoromethoxy)phenyl]methyl]-5,6-difluorobenzimidazol-2-yl]-4-fluoropiperidin-3-amine has a molecular weight of 478.82 g/mol, XLogP of 4.79, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[[5-chloro-2-(trifluoromethoxy)phenyl]methyl]-5,6-difluorobenzimidazol-2-yl]-4-fluoropiperidin-3-amine is sourced from PubChem (CID 175485549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).