N-[3-[[(1-pentan-2-ylpiperidin-4-yl)-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]phenyl]prop-2-enamide

C28H35F3N4O2 — CID 126711573

IUPACN-[3-[[(1-pentan-2-ylpiperidin-4-yl)-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(CN(C(=O)Nc2cccc(C(F)(F)F)c2)C2CCN(C(C)CCC)CC2)c1
InChIInChI=1S/C28H35F3N4O2/c1-4-8-20(3)34-15-13-25(14-16-34)35(19-21-9-6-11-23(17-21)32-26(36)5-2)27(37)33-24-12-7-10-22(18-24)28(29,30)31/h5-7,9-12,17-18,20,25H,2,4,8,13-16,19H2,1,3H3,(H,32,36)(H,33,37)
InChIKeyLYYYSYJQVIOSIT-UHFFFAOYSA-N
MW516.61 g/mol
LogP6.52
Rot. Bonds9

About N-[3-[[(1-pentan-2-ylpiperidin-4-yl)-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]phenyl]prop-2-enamide

N-[3-[[(1-pentan-2-ylpiperidin-4-yl)-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]phenyl]prop-2-enamide (PubChem CID 126711573) has the molecular formula C28H35F3N4O2 and a molecular weight of 516.61 g/mol. Its IUPAC name is N-[3-[[(1-pentan-2-ylpiperidin-4-yl)-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[[(1-pentan-2-ylpiperidin-4-yl)-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]phenyl]prop-2-enamide
PubChem CID126711573
Molecular FormulaC28H35F3N4O2
Molecular Weight516.61 g/mol
Exact Mass516.27
IUPAC NameN-[3-[[(1-pentan-2-ylpiperidin-4-yl)-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(CN(C(=O)Nc2cccc(C(F)(F)F)c2)C2CCN(C(C)CCC)CC2)c1
InChIInChI=1S/C28H35F3N4O2/c1-4-8-20(3)34-15-13-25(14-16-34)35(19-21-9-6-11-23(17-21)32-26(36)5-2)27(37)33-24-12-7-10-22(18-24)28(29,30)31/h5-7,9-12,17-18,20,25H,2,4,8,13-16,19H2,1,3H3,(H,32,36)(H,33,37)
InChIKeyLYYYSYJQVIOSIT-UHFFFAOYSA-N
XLogP6.52
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.61
LogP ≤ 56.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-[1-(2-Methylpropanoyl)piperidin-4-yl]-3-[4-(trifluoromethyl)phenyl]urea
CID 24898133
2-(4-phenylpiperazin-1-yl)-N-[3-(trifluoromethyl)phenyl]acetamide
CID 1278179
3-(1-Benzylpiperidin-4-yl)-1-phenylurea
CID 4064342
1,1-Dibenzyl-3-(M-tolyl)urea
CID 3404984
3-{2-[Ethyl(3-methylphenyl)amino]ethyl}-1-(2-fluorophenyl)urea
CID 24768228
1-(1-Propionylpiperidin-4-yl)-3-m-tolylurea
CID 49782798
1-(1-Propionylpiperidin-4-yl)-3-p-tolylurea
CID 49782799
3-cyclohexyl-6-(4-(3-(trifluoromethyl)phenyl)piperazin-1-yl)pyrimidine-2,4(1H,3H)-dione
CID 45100448
1-[1-(3-Methyl-butyryl)-piperidin-4-yl]-3-(4-trifluoromethyl-phenyl)-urea
CID 24899522
1-(1-Cyclopropanecarbonylpiperidin-4-yl)-3-[4-(trifluoromethyl)phenyl]urea
CID 45889074
1-(4-Perfluoroisopropylphenyl)-3-(1-propionylpiperidin-4-yl)urea
CID 49780161
1-(1-Propionylpiperidin-4-yl)-3-(4-(trifluoromethyl)phenyl)urea
CID 49783427

Frequently Asked Questions

What is the IUPAC name of N-[3-[[(1-pentan-2-ylpiperidin-4-yl)-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]phenyl]prop-2-enamide?
The IUPAC name of N-[3-[[(1-pentan-2-ylpiperidin-4-yl)-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]phenyl]prop-2-enamide (CID 126711573) is N-[3-[[(1-pentan-2-ylpiperidin-4-yl)-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[[(1-pentan-2-ylpiperidin-4-yl)-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]phenyl]prop-2-enamide?
The canonical SMILES for N-[3-[[(1-pentan-2-ylpiperidin-4-yl)-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(CN(C(=O)Nc2cccc(C(F)(F)F)c2)C2CCN(C(C)CCC)CC2)c1.
What is the InChIKey of N-[3-[[(1-pentan-2-ylpiperidin-4-yl)-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]phenyl]prop-2-enamide?
The InChIKey is LYYYSYJQVIOSIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35F3N4O2/c1-4-8-20(3)34-15-13-25(14-16-34)35(19-21-9-6-11-23(17-21)32-26(36)5-2)27(37)33-24-12-7-10-22(18-24)28(29,30)31/h5-7,9-12,17-18,20,25H,2,4,8,13-16,19H2,1,3H3,(H,32,36)(H,33,37).
What are the key properties of N-[3-[[(1-pentan-2-ylpiperidin-4-yl)-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]phenyl]prop-2-enamide?
N-[3-[[(1-pentan-2-ylpiperidin-4-yl)-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]phenyl]prop-2-enamide has a molecular weight of 516.61 g/mol, XLogP of 6.52, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[(1-pentan-2-ylpiperidin-4-yl)-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]phenyl]prop-2-enamide is sourced from PubChem (CID 126711573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).