1-[2-[2-[(3R,4R)-3-amino-4-fluoropiperidin-1-yl]-5,6-difluorobenzimidazol-1-yl]acetyl]-N,N-dimethylpiperidine-3-carboxamide

C22H29F3N6O2 — CID 154635530

IUPAC1-[2-[2-[(3R,4R)-3-amino-4-fluoropiperidin-1-yl]-5,6-difluorobenzimidazol-1-yl]acetyl]-N,N-dimethylpiperidine-3-carboxamide
SMILESCN(C)C(=O)C1CCCN(C(=O)Cn2c(N3CC[C@@H](F)[C@H](N)C3)nc3cc(F)c(F)cc32)C1
InChIInChI=1S/C22H29F3N6O2/c1-28(2)21(33)13-4-3-6-29(10-13)20(32)12-31-19-9-16(25)15(24)8-18(19)27-22(31)30-7-5-14(23)17(26)11-30/h8-9,13-14,17H,3-7,10-12,26H2,1-2H3/t13?,14-,17-/m1/s1
InChIKeyQOGZACMHQLNSCQ-DTLKIFBZSA-N
MW466.51 g/mol
LogP1.52
Rot. Bonds4

About 1-[2-[2-[(3R,4R)-3-amino-4-fluoropiperidin-1-yl]-5,6-difluorobenzimidazol-1-yl]acetyl]-N,N-dimethylpiperidine-3-carboxamide

1-[2-[2-[(3R,4R)-3-amino-4-fluoropiperidin-1-yl]-5,6-difluorobenzimidazol-1-yl]acetyl]-N,N-dimethylpiperidine-3-carboxamide (PubChem CID 154635530) has the molecular formula C22H29F3N6O2 and a molecular weight of 466.51 g/mol. Its IUPAC name is 1-[2-[2-[(3R,4R)-3-amino-4-fluoropiperidin-1-yl]-5,6-difluorobenzimidazol-1-yl]acetyl]-N,N-dimethylpiperidine-3-carboxamide.

Molecular Properties

Compound Name1-[2-[2-[(3R,4R)-3-amino-4-fluoropiperidin-1-yl]-5,6-difluorobenzimidazol-1-yl]acetyl]-N,N-dimethylpiperidine-3-carboxamide
PubChem CID154635530
Molecular FormulaC22H29F3N6O2
Molecular Weight466.51 g/mol
Exact Mass466.23
IUPAC Name1-[2-[2-[(3R,4R)-3-amino-4-fluoropiperidin-1-yl]-5,6-difluorobenzimidazol-1-yl]acetyl]-N,N-dimethylpiperidine-3-carboxamide
SMILESCN(C)C(=O)C1CCCN(C(=O)Cn2c(N3CC[C@@H](F)[C@H](N)C3)nc3cc(F)c(F)cc32)C1
InChIInChI=1S/C22H29F3N6O2/c1-28(2)21(33)13-4-3-6-29(10-13)20(32)12-31-19-9-16(25)15(24)8-18(19)27-22(31)30-7-5-14(23)17(26)11-30/h8-9,13-14,17H,3-7,10-12,26H2,1-2H3/t13?,14-,17-/m1/s1
InChIKeyQOGZACMHQLNSCQ-DTLKIFBZSA-N
XLogP1.52
TPSA87.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.51
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[2-[(3R,4R)-3-amino-4-fluoropiperidin-1-yl]-5,6-difluorobenzimidazol-1-yl]-N-propan-2-ylacetamide
CID 154635520
2-[2-[(3R,4R)-3-amino-4-fluoropiperidin-1-yl]-5,6-difluorobenzimidazol-1-yl]-N-(2-cyanopropan-2-yl)-N-methylacetamide
CID 150035985
2-[2-[(3R,4S)-3-amino-4-fluoropiperidin-1-yl]-5-(trifluoromethyl)benzimidazol-1-yl]-1-(azetidin-1-yl)ethanone
CID 154635585
(3R)-1-[5,6-difluoro-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]benzimidazol-2-yl]-4-fluoropiperidin-3-amine
CID 175485733
1-[1-[(2,4-difluorophenyl)methyl]-5,6-difluorobenzimidazol-2-yl]-4-fluoropiperidin-3-amine
CID 175485497
(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)-1-[5,6-difluoro-1-[(5-methyl-1,3-thiazol-2-yl)methyl]benzimidazol-2-yl]-4-fluoropiperidin-3-amine
CID 175485582
(3R)-1-[1-[(5-chloropyrimidin-2-yl)methyl]-5,6-difluorobenzimidazol-2-yl]-4-fluoropiperidin-3-amine
CID 175561709
2-(2-amino-5,6-difluorobenzimidazol-1-yl)-1-piperidin-1-ylethanone
CID 82359117
(3S)-3-[2-[(3R,4R)-3-amino-4-fluoropiperidin-1-yl]-5,6-difluorobenzimidazol-1-yl]-1-methylpyrrolidin-2-one
CID 154635698
(3R)-1-[5,6-difluoro-1-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]benzimidazol-2-yl]-4-fluoropiperidin-3-amine
CID 175485657
1-[1-[[5-chloro-2-(trifluoromethoxy)phenyl]methyl]-5,6-difluorobenzimidazol-2-yl]-4-fluoropiperidin-3-amine
CID 175485549

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[(3R,4R)-3-amino-4-fluoropiperidin-1-yl]-5,6-difluorobenzimidazol-1-yl]acetyl]-N,N-dimethylpiperidine-3-carboxamide?
The IUPAC name of 1-[2-[2-[(3R,4R)-3-amino-4-fluoropiperidin-1-yl]-5,6-difluorobenzimidazol-1-yl]acetyl]-N,N-dimethylpiperidine-3-carboxamide (CID 154635530) is 1-[2-[2-[(3R,4R)-3-amino-4-fluoropiperidin-1-yl]-5,6-difluorobenzimidazol-1-yl]acetyl]-N,N-dimethylpiperidine-3-carboxamide.
What is the SMILES notation for 1-[2-[2-[(3R,4R)-3-amino-4-fluoropiperidin-1-yl]-5,6-difluorobenzimidazol-1-yl]acetyl]-N,N-dimethylpiperidine-3-carboxamide?
The canonical SMILES for 1-[2-[2-[(3R,4R)-3-amino-4-fluoropiperidin-1-yl]-5,6-difluorobenzimidazol-1-yl]acetyl]-N,N-dimethylpiperidine-3-carboxamide is CN(C)C(=O)C1CCCN(C(=O)Cn2c(N3CC[C@@H](F)[C@H](N)C3)nc3cc(F)c(F)cc32)C1.
What is the InChIKey of 1-[2-[2-[(3R,4R)-3-amino-4-fluoropiperidin-1-yl]-5,6-difluorobenzimidazol-1-yl]acetyl]-N,N-dimethylpiperidine-3-carboxamide?
The InChIKey is QOGZACMHQLNSCQ-DTLKIFBZSA-N. The full InChI is InChI=1S/C22H29F3N6O2/c1-28(2)21(33)13-4-3-6-29(10-13)20(32)12-31-19-9-16(25)15(24)8-18(19)27-22(31)30-7-5-14(23)17(26)11-30/h8-9,13-14,17H,3-7,10-12,26H2,1-2H3/t13?,14-,17-/m1/s1.
What are the key properties of 1-[2-[2-[(3R,4R)-3-amino-4-fluoropiperidin-1-yl]-5,6-difluorobenzimidazol-1-yl]acetyl]-N,N-dimethylpiperidine-3-carboxamide?
1-[2-[2-[(3R,4R)-3-amino-4-fluoropiperidin-1-yl]-5,6-difluorobenzimidazol-1-yl]acetyl]-N,N-dimethylpiperidine-3-carboxamide has a molecular weight of 466.51 g/mol, XLogP of 1.52, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-[(3R,4R)-3-amino-4-fluoropiperidin-1-yl]-5,6-difluorobenzimidazol-1-yl]acetyl]-N,N-dimethylpiperidine-3-carboxamide is sourced from PubChem (CID 154635530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).