N-[[1-[[1-[(2-fluorophenyl)carbamoyl]piperidin-4-yl]methyl]piperidin-4-yl]methyl]-2-propan-2-yl-1H-benzimidazole-4-carboxamide

C30H39FN6O2 — CID 66810936

IUPACN-[[1-[[1-[(2-fluorophenyl)carbamoyl]piperidin-4-yl]methyl]piperidin-4-yl]methyl]-2-propan-2-yl-1H-benzimidazole-4-carboxamide
SMILESCC(C)c1nc2c(C(=O)NCC3CCN(CC4CCN(C(=O)Nc5ccccc5F)CC4)CC3)cccc2[nH]1
InChIInChI=1S/C30H39FN6O2/c1-20(2)28-33-26-9-5-6-23(27(26)35-28)29(38)32-18-21-10-14-36(15-11-21)19-22-12-16-37(17-13-22)30(39)34-25-8-4-3-7-24(25)31/h3-9,20-22H,10-19H2,1-2H3,(H,32,38)(H,33,35)(H,34,39)
InChIKeyCMEHTLJAUZYDDE-UHFFFAOYSA-N
MW534.68 g/mol
LogP5.21
Rot. Bonds7

About N-[[1-[[1-[(2-fluorophenyl)carbamoyl]piperidin-4-yl]methyl]piperidin-4-yl]methyl]-2-propan-2-yl-1H-benzimidazole-4-carboxamide

N-[[1-[[1-[(2-fluorophenyl)carbamoyl]piperidin-4-yl]methyl]piperidin-4-yl]methyl]-2-propan-2-yl-1H-benzimidazole-4-carboxamide (PubChem CID 66810936) has the molecular formula C30H39FN6O2 and a molecular weight of 534.68 g/mol. Its IUPAC name is N-[[1-[[1-[(2-fluorophenyl)carbamoyl]piperidin-4-yl]methyl]piperidin-4-yl]methyl]-2-propan-2-yl-1H-benzimidazole-4-carboxamide.

Molecular Properties

Compound NameN-[[1-[[1-[(2-fluorophenyl)carbamoyl]piperidin-4-yl]methyl]piperidin-4-yl]methyl]-2-propan-2-yl-1H-benzimidazole-4-carboxamide
PubChem CID66810936
Molecular FormulaC30H39FN6O2
Molecular Weight534.68 g/mol
Exact Mass534.31
IUPAC NameN-[[1-[[1-[(2-fluorophenyl)carbamoyl]piperidin-4-yl]methyl]piperidin-4-yl]methyl]-2-propan-2-yl-1H-benzimidazole-4-carboxamide
SMILESCC(C)c1nc2c(C(=O)NCC3CCN(CC4CCN(C(=O)Nc5ccccc5F)CC4)CC3)cccc2[nH]1
InChIInChI=1S/C30H39FN6O2/c1-20(2)28-33-26-9-5-6-23(27(26)35-28)29(38)32-18-21-10-14-36(15-11-21)19-22-12-16-37(17-13-22)30(39)34-25-8-4-3-7-24(25)31/h3-9,20-22H,10-19H2,1-2H3,(H,32,38)(H,33,35)(H,34,39)
InChIKeyCMEHTLJAUZYDDE-UHFFFAOYSA-N
XLogP5.21
TPSA93.36 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.68
LogP ≤ 55.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze N-[[1-[[1-[(2-fluorophenyl)carbamoyl]piperidin-4-yl]methyl]piperidin-4-yl]methyl]-2-propan-2-yl-1H-benzimidazole-4-carboxamide with MolForge

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Related Compounds

N-[[1-[[1-(2-chlorobenzoyl)piperidin-4-yl]methyl]piperidin-4-yl]methyl]-2-propan-2-yl-1H-benzimidazole-4-carboxamide
CID 46932597
2-propan-2-yl-N-[[1-[[1-(thiophene-2-carbonyl)piperidin-4-yl]methyl]piperidin-4-yl]methyl]-1H-benzimidazole-4-carboxamide
CID 46932688
methyl 4-[2-[4-[[(2-propan-2-yl-1H-benzimidazole-4-carbonyl)amino]methyl]piperidin-1-yl]ethyl]piperazine-1-carboxylate
CID 71712328
N-[[1-[[1-(2-cyanophenyl)sulfonylpiperidin-4-yl]methyl]piperidin-4-yl]methyl]-2-propan-2-yl-1H-benzimidazole-4-carboxamide
CID 71811713
N-[[1-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]piperidin-4-yl]methyl]-2-propan-2-yl-1H-benzimidazole-4-carboxamide
CID 71712327
N-[[1-[2-hydroxy-3-(4-methylsulfonylpiperazin-1-yl)propyl]piperidin-4-yl]methyl]-2-propan-2-yl-1H-benzimidazole-4-carboxamide
CID 71714541
N-(2-fluorophenyl)-3-(piperidin-1-ylmethyl)pyrrolidine-1-carboxamide
CID 146127859
2-propan-2-yl-1H-benzimidazole-4-carboxylic acid
CID 58932987
tert-butyl 2-[[4-[[(2-tert-butyl-1H-benzimidazole-4-carbonyl)amino]methyl]piperidin-1-yl]methyl]piperidine-1-carboxylate
CID 151390789
N-(2-methylphenyl)-4-[(4-methylpiperidin-1-yl)methyl]piperidine-1-carboxamide
CID 46366138
2-(1,1-difluoroethyl)-N-[[1-[2-hydroxy-3-(4-methylsulfonylpiperazin-1-yl)propyl]piperidin-4-yl]methyl]-1H-benzimidazole-4-carboxamide
CID 71714544
2-fluoro-N-[[1-(2-phenylethyl)piperidin-4-yl]methyl]benzamide
CID 16895768

Frequently Asked Questions

What is the IUPAC name of N-[[1-[[1-[(2-fluorophenyl)carbamoyl]piperidin-4-yl]methyl]piperidin-4-yl]methyl]-2-propan-2-yl-1H-benzimidazole-4-carboxamide?
The IUPAC name of N-[[1-[[1-[(2-fluorophenyl)carbamoyl]piperidin-4-yl]methyl]piperidin-4-yl]methyl]-2-propan-2-yl-1H-benzimidazole-4-carboxamide (CID 66810936) is N-[[1-[[1-[(2-fluorophenyl)carbamoyl]piperidin-4-yl]methyl]piperidin-4-yl]methyl]-2-propan-2-yl-1H-benzimidazole-4-carboxamide.
What is the SMILES notation for N-[[1-[[1-[(2-fluorophenyl)carbamoyl]piperidin-4-yl]methyl]piperidin-4-yl]methyl]-2-propan-2-yl-1H-benzimidazole-4-carboxamide?
The canonical SMILES for N-[[1-[[1-[(2-fluorophenyl)carbamoyl]piperidin-4-yl]methyl]piperidin-4-yl]methyl]-2-propan-2-yl-1H-benzimidazole-4-carboxamide is CC(C)c1nc2c(C(=O)NCC3CCN(CC4CCN(C(=O)Nc5ccccc5F)CC4)CC3)cccc2[nH]1.
What is the InChIKey of N-[[1-[[1-[(2-fluorophenyl)carbamoyl]piperidin-4-yl]methyl]piperidin-4-yl]methyl]-2-propan-2-yl-1H-benzimidazole-4-carboxamide?
The InChIKey is CMEHTLJAUZYDDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39FN6O2/c1-20(2)28-33-26-9-5-6-23(27(26)35-28)29(38)32-18-21-10-14-36(15-11-21)19-22-12-16-37(17-13-22)30(39)34-25-8-4-3-7-24(25)31/h3-9,20-22H,10-19H2,1-2H3,(H,32,38)(H,33,35)(H,34,39).
What are the key properties of N-[[1-[[1-[(2-fluorophenyl)carbamoyl]piperidin-4-yl]methyl]piperidin-4-yl]methyl]-2-propan-2-yl-1H-benzimidazole-4-carboxamide?
N-[[1-[[1-[(2-fluorophenyl)carbamoyl]piperidin-4-yl]methyl]piperidin-4-yl]methyl]-2-propan-2-yl-1H-benzimidazole-4-carboxamide has a molecular weight of 534.68 g/mol, XLogP of 5.21, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[[1-[(2-fluorophenyl)carbamoyl]piperidin-4-yl]methyl]piperidin-4-yl]methyl]-2-propan-2-yl-1H-benzimidazole-4-carboxamide is sourced from PubChem (CID 66810936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).