1-N-[1-(cyclohexylmethyl)piperidin-4-yl]-4-N-(3-methylphenyl)benzene-1,4-dicarboxamide;2,2,2-trifluoroacetic acid

C29H36F3N3O4 — CID 44530498

IUPAC1-N-[1-(cyclohexylmethyl)piperidin-4-yl]-4-N-(3-methylphenyl)benzene-1,4-dicarboxamide;2,2,2-trifluoroacetic acid
SMILESCc1cccc(NC(=O)c2ccc(C(=O)NC3CCN(CC4CCCCC4)CC3)cc2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C27H35N3O2.C2HF3O2/c1-20-6-5-9-25(18-20)29-27(32)23-12-10-22(11-13-23)26(31)28-24-14-16-30(17-15-24)19-21-7-3-2-4-8-21;3-2(4,5)1(6)7/h5-6,9-13,18,21,24H,2-4,7-8,14-17,19H2,1H3,(H,28,31)(H,29,32);(H,6,7)
InChIKeyFXZSHZOUSONFQY-UHFFFAOYSA-N
MW547.62 g/mol
LogP5.66
Rot. Bonds6

About 1-N-[1-(cyclohexylmethyl)piperidin-4-yl]-4-N-(3-methylphenyl)benzene-1,4-dicarboxamide;2,2,2-trifluoroacetic acid

1-N-[1-(cyclohexylmethyl)piperidin-4-yl]-4-N-(3-methylphenyl)benzene-1,4-dicarboxamide;2,2,2-trifluoroacetic acid (PubChem CID 44530498) has the molecular formula C29H36F3N3O4 and a molecular weight of 547.62 g/mol. Its IUPAC name is 1-N-[1-(cyclohexylmethyl)piperidin-4-yl]-4-N-(3-methylphenyl)benzene-1,4-dicarboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-N-[1-(cyclohexylmethyl)piperidin-4-yl]-4-N-(3-methylphenyl)benzene-1,4-dicarboxamide;2,2,2-trifluoroacetic acid
PubChem CID44530498
Molecular FormulaC29H36F3N3O4
Molecular Weight547.62 g/mol
Exact Mass547.27
IUPAC Name1-N-[1-(cyclohexylmethyl)piperidin-4-yl]-4-N-(3-methylphenyl)benzene-1,4-dicarboxamide;2,2,2-trifluoroacetic acid
SMILESCc1cccc(NC(=O)c2ccc(C(=O)NC3CCN(CC4CCCCC4)CC3)cc2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C27H35N3O2.C2HF3O2/c1-20-6-5-9-25(18-20)29-27(32)23-12-10-22(11-13-23)26(31)28-24-14-16-30(17-15-24)19-21-7-3-2-4-8-21;3-2(4,5)1(6)7/h5-6,9-13,18,21,24H,2-4,7-8,14-17,19H2,1H3,(H,28,31)(H,29,32);(H,6,7)
InChIKeyFXZSHZOUSONFQY-UHFFFAOYSA-N
XLogP5.66
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.62
LogP ≤ 55.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-N-cyclopentyl-4-N-(3-methylphenyl)benzene-1,4-dicarboxamide
CID 109044466
1-N-cyclopropyl-4-N-(3-methylphenyl)benzene-1,4-dicarboxamide
CID 109043347
4-benzamido-N-(3-methylphenyl)piperidine-1-carboxamide
CID 43814049
5-[(3-methylbenzoyl)amino]-2-[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid
CID 146060894
N-[(3S)-1-(cyclohexylmethyl)piperidin-3-yl]-3-methylbenzamide
CID 25448585
N-[1-(2-cyclohexylethyl)piperidin-4-yl]benzamide
CID 21413269
N-cyclopentyl-3-[(4-methylbenzoyl)amino]benzamide
CID 2221852
3-[[1-(cyclohexylmethyl)pyrrolidin-3-yl]sulfamoyl]-N-[4-(trifluoromethyl)phenyl]benzamide;2,2,2-trifluoroacetic acid
CID 44524087
N-cyclohexyl-4-[[2-(3-methylanilino)acetyl]amino]benzamide
CID 54810258
N-[1-[2-(3-methylanilino)-2-oxoethyl]piperidin-4-yl]pyridine-3-carboxamide
CID 3727872
4-[4-[[1-(cyclopentylmethyl)piperidin-4-yl]carbamoyl]phenoxy]benzamide
CID 56548469
3,4-dichloro-N-[3-[[4-(cyclopropylmethyl)-1,4-diazepan-1-yl]methyl]phenyl]benzamide;2,2,2-trifluoroacetic acid
CID 44536756

Frequently Asked Questions

What is the IUPAC name of 1-N-[1-(cyclohexylmethyl)piperidin-4-yl]-4-N-(3-methylphenyl)benzene-1,4-dicarboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-N-[1-(cyclohexylmethyl)piperidin-4-yl]-4-N-(3-methylphenyl)benzene-1,4-dicarboxamide;2,2,2-trifluoroacetic acid (CID 44530498) is 1-N-[1-(cyclohexylmethyl)piperidin-4-yl]-4-N-(3-methylphenyl)benzene-1,4-dicarboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-N-[1-(cyclohexylmethyl)piperidin-4-yl]-4-N-(3-methylphenyl)benzene-1,4-dicarboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-N-[1-(cyclohexylmethyl)piperidin-4-yl]-4-N-(3-methylphenyl)benzene-1,4-dicarboxamide;2,2,2-trifluoroacetic acid is Cc1cccc(NC(=O)c2ccc(C(=O)NC3CCN(CC4CCCCC4)CC3)cc2)c1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-N-[1-(cyclohexylmethyl)piperidin-4-yl]-4-N-(3-methylphenyl)benzene-1,4-dicarboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is FXZSHZOUSONFQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N3O2.C2HF3O2/c1-20-6-5-9-25(18-20)29-27(32)23-12-10-22(11-13-23)26(31)28-24-14-16-30(17-15-24)19-21-7-3-2-4-8-21;3-2(4,5)1(6)7/h5-6,9-13,18,21,24H,2-4,7-8,14-17,19H2,1H3,(H,28,31)(H,29,32);(H,6,7).
What are the key properties of 1-N-[1-(cyclohexylmethyl)piperidin-4-yl]-4-N-(3-methylphenyl)benzene-1,4-dicarboxamide;2,2,2-trifluoroacetic acid?
1-N-[1-(cyclohexylmethyl)piperidin-4-yl]-4-N-(3-methylphenyl)benzene-1,4-dicarboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 547.62 g/mol, XLogP of 5.66, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[1-(cyclohexylmethyl)piperidin-4-yl]-4-N-(3-methylphenyl)benzene-1,4-dicarboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44530498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).