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

C21H20F3N7 — CID 175485657

IUPAC(3R)-1-[5,6-difluoro-1-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]benzimidazol-2-yl]-4-fluoropiperidin-3-amine
SMILESN[C@@H]1CN(c2nc3cc(F)c(F)cc3n2Cc2ccc(-n3cncn3)cc2)CCC1F
InChIInChI=1S/C21H20F3N7/c22-15-5-6-29(10-18(15)25)21-28-19-7-16(23)17(24)8-20(19)30(21)9-13-1-3-14(4-2-13)31-12-26-11-27-31/h1-4,7-8,11-12,15,18H,5-6,9-10,25H2/t15?,18-/m1/s1
InChIKeyQNZACQDZPBZWPP-KPMSDPLLSA-N
MW427.43 g/mol
LogP2.82
Rot. Bonds4

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

(3R)-1-[5,6-difluoro-1-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]benzimidazol-2-yl]-4-fluoropiperidin-3-amine (PubChem CID 175485657) has the molecular formula C21H20F3N7 and a molecular weight of 427.43 g/mol. Its IUPAC name is (3R)-1-[5,6-difluoro-1-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]benzimidazol-2-yl]-4-fluoropiperidin-3-amine.

Molecular Properties

Compound Name(3R)-1-[5,6-difluoro-1-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]benzimidazol-2-yl]-4-fluoropiperidin-3-amine
PubChem CID175485657
Molecular FormulaC21H20F3N7
Molecular Weight427.43 g/mol
Exact Mass427.17
IUPAC Name(3R)-1-[5,6-difluoro-1-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]benzimidazol-2-yl]-4-fluoropiperidin-3-amine
SMILESN[C@@H]1CN(c2nc3cc(F)c(F)cc3n2Cc2ccc(-n3cncn3)cc2)CCC1F
InChIInChI=1S/C21H20F3N7/c22-15-5-6-29(10-18(15)25)21-28-19-7-16(23)17(24)8-20(19)30(21)9-13-1-3-14(4-2-13)31-12-26-11-27-31/h1-4,7-8,11-12,15,18H,5-6,9-10,25H2/t15?,18-/m1/s1
InChIKeyQNZACQDZPBZWPP-KPMSDPLLSA-N
XLogP2.82
TPSA77.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.43
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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]-5,6-difluorobenzimidazol-1-yl]acetic acid
CID 154635712
(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]-N-propan-2-ylacetamide
CID 154635520
(3R,4R)-1-[1-[(5-chloro-2-pyridinyl)methyl]-5-fluorobenzimidazol-2-yl]-4-fluoropiperidin-3-amine
CID 162390756
6-[[2-[(3R,4R)-3-amino-4-fluoropiperidin-1-yl]-5-chloro-6-(trifluoromethyl)benzimidazol-1-yl]methyl]pyridine-3-carbonitrile
CID 154635700
(3R,4R)-1-[1-[(5-chloro-2-pyridinyl)methyl]-6-methylbenzimidazol-2-yl]-4-fluoropiperidin-3-amine
CID 155619701
2-[[2-[(3R,4R)-3-amino-4-fluoropiperidin-1-yl]-6-chlorobenzimidazol-1-yl]methyl]benzonitrile
CID 175959377
1-[2-[2-[(3R,4R)-3-amino-4-fluoropiperidin-1-yl]-5,6-difluorobenzimidazol-1-yl]acetyl]-N,N-dimethylpiperidine-3-carboxamide
CID 154635530
(3R)-4-fluoro-1-[5-fluoro-1-[[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl]benzimidazol-2-yl]piperidin-3-amine
CID 175485633
(3R)-4-fluoro-1-[5-fluoro-1-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]benzimidazol-2-yl]piperidin-3-amine
CID 175485741

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[5,6-difluoro-1-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]benzimidazol-2-yl]-4-fluoropiperidin-3-amine?
The IUPAC name of (3R)-1-[5,6-difluoro-1-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]benzimidazol-2-yl]-4-fluoropiperidin-3-amine (CID 175485657) is (3R)-1-[5,6-difluoro-1-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]benzimidazol-2-yl]-4-fluoropiperidin-3-amine.
What is the SMILES notation for (3R)-1-[5,6-difluoro-1-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]benzimidazol-2-yl]-4-fluoropiperidin-3-amine?
The canonical SMILES for (3R)-1-[5,6-difluoro-1-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]benzimidazol-2-yl]-4-fluoropiperidin-3-amine is N[C@@H]1CN(c2nc3cc(F)c(F)cc3n2Cc2ccc(-n3cncn3)cc2)CCC1F.
What is the InChIKey of (3R)-1-[5,6-difluoro-1-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]benzimidazol-2-yl]-4-fluoropiperidin-3-amine?
The InChIKey is QNZACQDZPBZWPP-KPMSDPLLSA-N. The full InChI is InChI=1S/C21H20F3N7/c22-15-5-6-29(10-18(15)25)21-28-19-7-16(23)17(24)8-20(19)30(21)9-13-1-3-14(4-2-13)31-12-26-11-27-31/h1-4,7-8,11-12,15,18H,5-6,9-10,25H2/t15?,18-/m1/s1.
What are the key properties of (3R)-1-[5,6-difluoro-1-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]benzimidazol-2-yl]-4-fluoropiperidin-3-amine?
(3R)-1-[5,6-difluoro-1-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]benzimidazol-2-yl]-4-fluoropiperidin-3-amine has a molecular weight of 427.43 g/mol, XLogP of 2.82, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[5,6-difluoro-1-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]benzimidazol-2-yl]-4-fluoropiperidin-3-amine is sourced from PubChem (CID 175485657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).