1-(6-methyl-3-pyridinyl)-3-[1-methyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]piperidin-4-yl]urea

C21H23F3N6O — CID 76559488

IUPAC1-(6-methyl-3-pyridinyl)-3-[1-methyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]piperidin-4-yl]urea
SMILESCc1ccc(NC(=O)NC2CCN(C)C(c3nc4ccc(C(F)(F)F)cc4[nH]3)C2)cn1
InChIInChI=1S/C21H23F3N6O/c1-12-3-5-15(11-25-12)27-20(31)26-14-7-8-30(2)18(10-14)19-28-16-6-4-13(21(22,23)24)9-17(16)29-19/h3-6,9,11,14,18H,7-8,10H2,1-2H3,(H,28,29)(H2,26,27,31)
InChIKeyAETMJAMXCQVYMT-UHFFFAOYSA-N
MW432.45 g/mol
LogP4.24
Rot. Bonds3

About 1-(6-methyl-3-pyridinyl)-3-[1-methyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]piperidin-4-yl]urea

1-(6-methyl-3-pyridinyl)-3-[1-methyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]piperidin-4-yl]urea (PubChem CID 76559488) has the molecular formula C21H23F3N6O and a molecular weight of 432.45 g/mol. Its IUPAC name is 1-(6-methyl-3-pyridinyl)-3-[1-methyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]piperidin-4-yl]urea.

Molecular Properties

Compound Name1-(6-methyl-3-pyridinyl)-3-[1-methyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]piperidin-4-yl]urea
PubChem CID76559488
Molecular FormulaC21H23F3N6O
Molecular Weight432.45 g/mol
Exact Mass432.19
IUPAC Name1-(6-methyl-3-pyridinyl)-3-[1-methyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]piperidin-4-yl]urea
SMILESCc1ccc(NC(=O)NC2CCN(C)C(c3nc4ccc(C(F)(F)F)cc4[nH]3)C2)cn1
InChIInChI=1S/C21H23F3N6O/c1-12-3-5-15(11-25-12)27-20(31)26-14-7-8-30(2)18(10-14)19-28-16-6-4-13(21(22,23)24)9-17(16)29-19/h3-6,9,11,14,18H,7-8,10H2,1-2H3,(H,28,29)(H2,26,27,31)
InChIKeyAETMJAMXCQVYMT-UHFFFAOYSA-N
XLogP4.24
TPSA85.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.45
LogP ≤ 54.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(2R,4R)-2-(6-chloro-1H-benzimidazol-2-yl)-1-methylpiperidin-4-yl]-3-(6-methyl-3-pyridinyl)urea;hydrochloride
CID 67266315
1-[(2R,4R)-2-(6-fluoro-1H-benzimidazol-2-yl)-1-methylpiperidin-4-yl]-3-[6-(trifluoromethyl)-3-pyridinyl]urea;hydrochloride
CID 67266715
1-(4-cyanophenyl)-3-[(2R,4R)-1-methyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]piperidin-4-yl]urea;hydrochloride
CID 67266159
1-[2-(6-methoxy-1H-benzimidazol-2-yl)-1-methylpiperidin-4-yl]-3-(6-methoxy-3-pyridinyl)urea
CID 76559592
1-[(2R,4R)-2-(6-cyano-1H-benzimidazol-2-yl)-1-methylpiperidin-4-yl]-3-(6-methoxy-3-pyridinyl)urea;hydrochloride
CID 67266581
1-[(4R)-2-(1H-benzimidazol-2-yl)-1-methylpiperidin-4-yl]-3-(4-cyanophenyl)urea
CID 174192810
1-[(2R,4R)-2-(1H-benzimidazol-2-yl)-1-methylpiperidin-4-yl]-3-(4-cyanophenyl)urea;hydrate;hydrochloride
CID 70696573
1-[(2R,4R)-2-(1H-benzimidazol-2-yl)-1-methylpiperidin-4-yl]-3-cyclopentylurea;hydrochloride
CID 67266678
1-[(2R,4R)-2-(1H-benzimidazol-2-yl)-1-methylpiperidin-4-yl]-3-(4-cyanophenyl)urea;(Z)-but-2-ene
CID 167464720
[(3S)-3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]cyclohexyl]carbamic acid
CID 68552156
N-[2-(1H-benzimidazol-2-yl)-1-methylpiperidin-4-yl]-4-(2,2,2-trifluoroacetyl)benzamide
CID 76559507
N-[(2R)-2-(6-fluoro-1H-benzimidazol-2-yl)-1-methylpiperidin-4-yl]-2-(6-methoxy-3-pyridinyl)prop-2-enamide
CID 163522972

Frequently Asked Questions

What is the IUPAC name of 1-(6-methyl-3-pyridinyl)-3-[1-methyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]piperidin-4-yl]urea?
The IUPAC name of 1-(6-methyl-3-pyridinyl)-3-[1-methyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]piperidin-4-yl]urea (CID 76559488) is 1-(6-methyl-3-pyridinyl)-3-[1-methyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]piperidin-4-yl]urea.
What is the SMILES notation for 1-(6-methyl-3-pyridinyl)-3-[1-methyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]piperidin-4-yl]urea?
The canonical SMILES for 1-(6-methyl-3-pyridinyl)-3-[1-methyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]piperidin-4-yl]urea is Cc1ccc(NC(=O)NC2CCN(C)C(c3nc4ccc(C(F)(F)F)cc4[nH]3)C2)cn1.
What is the InChIKey of 1-(6-methyl-3-pyridinyl)-3-[1-methyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]piperidin-4-yl]urea?
The InChIKey is AETMJAMXCQVYMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N6O/c1-12-3-5-15(11-25-12)27-20(31)26-14-7-8-30(2)18(10-14)19-28-16-6-4-13(21(22,23)24)9-17(16)29-19/h3-6,9,11,14,18H,7-8,10H2,1-2H3,(H,28,29)(H2,26,27,31).
What are the key properties of 1-(6-methyl-3-pyridinyl)-3-[1-methyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]piperidin-4-yl]urea?
1-(6-methyl-3-pyridinyl)-3-[1-methyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]piperidin-4-yl]urea has a molecular weight of 432.45 g/mol, XLogP of 4.24, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-methyl-3-pyridinyl)-3-[1-methyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]piperidin-4-yl]urea is sourced from PubChem (CID 76559488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).