N-[(2R,4R)-2-(1H-benzimidazol-2-yl)-1-methylpiperidin-4-yl]-N-(4-cyanophenyl)-2,2,2-trifluoroacetamide

C22H20F3N5O — CID 87331055

IUPACN-[(2R,4R)-2-(1H-benzimidazol-2-yl)-1-methylpiperidin-4-yl]-N-(4-cyanophenyl)-2,2,2-trifluoroacetamide
SMILESCN1CC[C@@H](N(C(=O)C(F)(F)F)c2ccc(C#N)cc2)C[C@@H]1c1nc2ccccc2[nH]1
InChIInChI=1S/C22H20F3N5O/c1-29-11-10-16(12-19(29)20-27-17-4-2-3-5-18(17)28-20)30(21(31)22(23,24)25)15-8-6-14(13-26)7-9-15/h2-9,16,19H,10-12H2,1H3,(H,27,28)/t16-,19-/m1/s1
InChIKeyHLQXXOMCINUQSL-VQIMIIECSA-N
MW427.43 g/mol
LogP4.17
Rot. Bonds3

About N-[(2R,4R)-2-(1H-benzimidazol-2-yl)-1-methylpiperidin-4-yl]-N-(4-cyanophenyl)-2,2,2-trifluoroacetamide

N-[(2R,4R)-2-(1H-benzimidazol-2-yl)-1-methylpiperidin-4-yl]-N-(4-cyanophenyl)-2,2,2-trifluoroacetamide (PubChem CID 87331055) has the molecular formula C22H20F3N5O and a molecular weight of 427.43 g/mol. Its IUPAC name is N-[(2R,4R)-2-(1H-benzimidazol-2-yl)-1-methylpiperidin-4-yl]-N-(4-cyanophenyl)-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[(2R,4R)-2-(1H-benzimidazol-2-yl)-1-methylpiperidin-4-yl]-N-(4-cyanophenyl)-2,2,2-trifluoroacetamide
PubChem CID87331055
Molecular FormulaC22H20F3N5O
Molecular Weight427.43 g/mol
Exact Mass427.16
IUPAC NameN-[(2R,4R)-2-(1H-benzimidazol-2-yl)-1-methylpiperidin-4-yl]-N-(4-cyanophenyl)-2,2,2-trifluoroacetamide
SMILESCN1CC[C@@H](N(C(=O)C(F)(F)F)c2ccc(C#N)cc2)C[C@@H]1c1nc2ccccc2[nH]1
InChIInChI=1S/C22H20F3N5O/c1-29-11-10-16(12-19(29)20-27-17-4-2-3-5-18(17)28-20)30(21(31)22(23,24)25)15-8-6-14(13-26)7-9-15/h2-9,16,19H,10-12H2,1H3,(H,27,28)/t16-,19-/m1/s1
InChIKeyHLQXXOMCINUQSL-VQIMIIECSA-N
XLogP4.17
TPSA76.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.43
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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
(4-cyanophenyl) N-[(2R,4R)-2-(1H-benzimidazol-2-yl)-1-methylpiperidin-4-yl]carbamate
CID 134555972
1-[(2R,4R)-2-(1H-benzimidazol-2-yl)-1-methylpiperidin-4-yl]-3-(4-cyanophenyl)urea;(Z)-but-2-ene
CID 167464720
N-[2-(1H-benzimidazol-2-yl)-1-methylpiperidin-4-yl]-4-(2,2,2-trifluoroacetyl)benzamide
CID 76559507
1-(4-cyanophenyl)-3-[(2R,4R)-1-methyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]piperidin-4-yl]urea;hydrochloride
CID 67266159
1-[(2R,4R)-2-(1H-benzimidazol-2-yl)-1-methylpiperidin-4-yl]-3-cyclopentylurea;hydrochloride
CID 67266678
[2-[[(2R,4R)-2-(1H-benzimidazol-2-yl)-1-methylpiperidin-4-yl]amino]-1-indazol-2-yl-2-oxoethyl] 2,2,2-trifluoroacetate
CID 67266249
1-[(2R,4S)-2-(1H-benzimidazol-2-yl)-1-methyl-3,4-dihydro-2H-pyridin-4-yl]-3-(4-cyanophenyl)urea
CID 155804785
N-[2-(1H-benzimidazol-2-yl)-1-methylpiperidin-4-yl]morpholine-4-carboxamide
CID 76559574
(2S)-2-(1H-benzimidazol-2-yl)-1-methylpiperidine-4,4-diol
CID 125496316
N-[(2R,4S)-2-(1H-benzimidazol-2-yl)-1-methylpiperidin-4-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide;hydrochloride
CID 67266369

Frequently Asked Questions

What is the IUPAC name of N-[(2R,4R)-2-(1H-benzimidazol-2-yl)-1-methylpiperidin-4-yl]-N-(4-cyanophenyl)-2,2,2-trifluoroacetamide?
The IUPAC name of N-[(2R,4R)-2-(1H-benzimidazol-2-yl)-1-methylpiperidin-4-yl]-N-(4-cyanophenyl)-2,2,2-trifluoroacetamide (CID 87331055) is N-[(2R,4R)-2-(1H-benzimidazol-2-yl)-1-methylpiperidin-4-yl]-N-(4-cyanophenyl)-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[(2R,4R)-2-(1H-benzimidazol-2-yl)-1-methylpiperidin-4-yl]-N-(4-cyanophenyl)-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[(2R,4R)-2-(1H-benzimidazol-2-yl)-1-methylpiperidin-4-yl]-N-(4-cyanophenyl)-2,2,2-trifluoroacetamide is CN1CC[C@@H](N(C(=O)C(F)(F)F)c2ccc(C#N)cc2)C[C@@H]1c1nc2ccccc2[nH]1.
What is the InChIKey of N-[(2R,4R)-2-(1H-benzimidazol-2-yl)-1-methylpiperidin-4-yl]-N-(4-cyanophenyl)-2,2,2-trifluoroacetamide?
The InChIKey is HLQXXOMCINUQSL-VQIMIIECSA-N. The full InChI is InChI=1S/C22H20F3N5O/c1-29-11-10-16(12-19(29)20-27-17-4-2-3-5-18(17)28-20)30(21(31)22(23,24)25)15-8-6-14(13-26)7-9-15/h2-9,16,19H,10-12H2,1H3,(H,27,28)/t16-,19-/m1/s1.
What are the key properties of N-[(2R,4R)-2-(1H-benzimidazol-2-yl)-1-methylpiperidin-4-yl]-N-(4-cyanophenyl)-2,2,2-trifluoroacetamide?
N-[(2R,4R)-2-(1H-benzimidazol-2-yl)-1-methylpiperidin-4-yl]-N-(4-cyanophenyl)-2,2,2-trifluoroacetamide has a molecular weight of 427.43 g/mol, XLogP of 4.17, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,4R)-2-(1H-benzimidazol-2-yl)-1-methylpiperidin-4-yl]-N-(4-cyanophenyl)-2,2,2-trifluoroacetamide is sourced from PubChem (CID 87331055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).