2-[[cyclopropyl-(1-propylpiperidin-4-yl)carbamoyl]amino]-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide

C27H33F3N4O2 — CID 3706139

IUPAC2-[[cyclopropyl-(1-propylpiperidin-4-yl)carbamoyl]amino]-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide
SMILESCCCN1CCC(N(C(=O)Nc2ccccc2C(=O)NCc2cccc(C(F)(F)F)c2)C2CC2)CC1
InChIInChI=1S/C27H33F3N4O2/c1-2-14-33-15-12-22(13-16-33)34(21-10-11-21)26(36)32-24-9-4-3-8-23(24)25(35)31-18-19-6-5-7-20(17-19)27(28,29)30/h3-9,17,21-22H,2,10-16,18H2,1H3,(H,31,35)(H,32,36)
InChIKeyNEPILWKTSNMNAA-UHFFFAOYSA-N
MW502.58 g/mol
LogP5.51
Rot. Bonds8

About 2-[[cyclopropyl-(1-propylpiperidin-4-yl)carbamoyl]amino]-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide

2-[[cyclopropyl-(1-propylpiperidin-4-yl)carbamoyl]amino]-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide (PubChem CID 3706139) has the molecular formula C27H33F3N4O2 and a molecular weight of 502.58 g/mol. Its IUPAC name is 2-[[cyclopropyl-(1-propylpiperidin-4-yl)carbamoyl]amino]-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide.

Molecular Properties

Compound Name2-[[cyclopropyl-(1-propylpiperidin-4-yl)carbamoyl]amino]-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide
PubChem CID3706139
Molecular FormulaC27H33F3N4O2
Molecular Weight502.58 g/mol
Exact Mass502.26
IUPAC Name2-[[cyclopropyl-(1-propylpiperidin-4-yl)carbamoyl]amino]-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide
SMILESCCCN1CCC(N(C(=O)Nc2ccccc2C(=O)NCc2cccc(C(F)(F)F)c2)C2CC2)CC1
InChIInChI=1S/C27H33F3N4O2/c1-2-14-33-15-12-22(13-16-33)34(21-10-11-21)26(36)32-24-9-4-3-8-23(24)25(35)31-18-19-6-5-7-20(17-19)27(28,29)30/h3-9,17,21-22H,2,10-16,18H2,1H3,(H,31,35)(H,32,36)
InChIKeyNEPILWKTSNMNAA-UHFFFAOYSA-N
XLogP5.51
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.58
LogP ≤ 55.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[cyclopropyl-(1-propylpiperidin-4-yl)carbamoyl]amino]-N-(2-phenylethyl)benzamide
CID 4053648
1-propyl-1-(1-propylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea
CID 126696237
2-amino-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide
CID 16769465
N-cyclopropyl-N-[1-(2-phenylethyl)piperidin-4-yl]-3-(trifluoromethyl)benzamide
CID 4689561
4-[(4-benzylpiperidin-1-yl)methyl]-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide
CID 42850871
1-propanoyl-N-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroindole-4-carboxamide
CID 53159942
N-cyclopropyl-2-[[2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]acetyl]amino]benzamide
CID 17480349
2,4,5-trimethyl-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide
CID 100712114
1-methyl-5-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrazole-4-carboxylic acid
CID 29095638
2-sulfanylidene-N-[[3-(trifluoromethyl)phenyl]methyl]-1H-pyridine-3-carboxamide
CID 43046537
5-amino-1-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxamide
CID 115330327
1-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridine-3-carboxamide
CID 53162886

Frequently Asked Questions

What is the IUPAC name of 2-[[cyclopropyl-(1-propylpiperidin-4-yl)carbamoyl]amino]-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide?
The IUPAC name of 2-[[cyclopropyl-(1-propylpiperidin-4-yl)carbamoyl]amino]-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide (CID 3706139) is 2-[[cyclopropyl-(1-propylpiperidin-4-yl)carbamoyl]amino]-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide.
What is the SMILES notation for 2-[[cyclopropyl-(1-propylpiperidin-4-yl)carbamoyl]amino]-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide?
The canonical SMILES for 2-[[cyclopropyl-(1-propylpiperidin-4-yl)carbamoyl]amino]-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide is CCCN1CCC(N(C(=O)Nc2ccccc2C(=O)NCc2cccc(C(F)(F)F)c2)C2CC2)CC1.
What is the InChIKey of 2-[[cyclopropyl-(1-propylpiperidin-4-yl)carbamoyl]amino]-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide?
The InChIKey is NEPILWKTSNMNAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33F3N4O2/c1-2-14-33-15-12-22(13-16-33)34(21-10-11-21)26(36)32-24-9-4-3-8-23(24)25(35)31-18-19-6-5-7-20(17-19)27(28,29)30/h3-9,17,21-22H,2,10-16,18H2,1H3,(H,31,35)(H,32,36).
What are the key properties of 2-[[cyclopropyl-(1-propylpiperidin-4-yl)carbamoyl]amino]-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide?
2-[[cyclopropyl-(1-propylpiperidin-4-yl)carbamoyl]amino]-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide has a molecular weight of 502.58 g/mol, XLogP of 5.51, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[cyclopropyl-(1-propylpiperidin-4-yl)carbamoyl]amino]-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide is sourced from PubChem (CID 3706139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).