3-[[4-[[[2-butyl-4-methyl-5-(trifluoromethyl)phenyl]carbamoylamino]methyl]phenyl]methyl]-N-methylbenzamide

C29H32F3N3O2 — CID 118301601

IUPAC3-[[4-[[[2-butyl-4-methyl-5-(trifluoromethyl)phenyl]carbamoylamino]methyl]phenyl]methyl]-N-methylbenzamide
SMILESCCCCc1cc(C)c(C(F)(F)F)cc1NC(=O)NCc1ccc(Cc2cccc(C(=O)NC)c2)cc1
InChIInChI=1S/C29H32F3N3O2/c1-4-5-8-23-14-19(2)25(29(30,31)32)17-26(23)35-28(37)34-18-21-12-10-20(11-13-21)15-22-7-6-9-24(16-22)27(36)33-3/h6-7,9-14,16-17H,4-5,8,15,18H2,1-3H3,(H,33,36)(H2,34,35,37)
InChIKeyXSWBPBGWDPOOFI-UHFFFAOYSA-N
MW511.59 g/mol
LogP6.63
Rot. Bonds9

About 3-[[4-[[[2-butyl-4-methyl-5-(trifluoromethyl)phenyl]carbamoylamino]methyl]phenyl]methyl]-N-methylbenzamide

3-[[4-[[[2-butyl-4-methyl-5-(trifluoromethyl)phenyl]carbamoylamino]methyl]phenyl]methyl]-N-methylbenzamide (PubChem CID 118301601) has the molecular formula C29H32F3N3O2 and a molecular weight of 511.59 g/mol. Its IUPAC name is 3-[[4-[[[2-butyl-4-methyl-5-(trifluoromethyl)phenyl]carbamoylamino]methyl]phenyl]methyl]-N-methylbenzamide.

Molecular Properties

Compound Name3-[[4-[[[2-butyl-4-methyl-5-(trifluoromethyl)phenyl]carbamoylamino]methyl]phenyl]methyl]-N-methylbenzamide
PubChem CID118301601
Molecular FormulaC29H32F3N3O2
Molecular Weight511.59 g/mol
Exact Mass511.24
IUPAC Name3-[[4-[[[2-butyl-4-methyl-5-(trifluoromethyl)phenyl]carbamoylamino]methyl]phenyl]methyl]-N-methylbenzamide
SMILESCCCCc1cc(C)c(C(F)(F)F)cc1NC(=O)NCc1ccc(Cc2cccc(C(=O)NC)c2)cc1
InChIInChI=1S/C29H32F3N3O2/c1-4-5-8-23-14-19(2)25(29(30,31)32)17-26(23)35-28(37)34-18-21-12-10-20(11-13-21)15-22-7-6-9-24(16-22)27(36)33-3/h6-7,9-14,16-17H,4-5,8,15,18H2,1-3H3,(H,33,36)(H2,34,35,37)
InChIKeyXSWBPBGWDPOOFI-UHFFFAOYSA-N
XLogP6.63
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.59
LogP ≤ 56.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[[2-butyl-4-methyl-5-(trifluoromethyl)phenyl]carbamoylamino]methyl]phenyl]methyl]-N-methylbenzamide?
The IUPAC name of 3-[[4-[[[2-butyl-4-methyl-5-(trifluoromethyl)phenyl]carbamoylamino]methyl]phenyl]methyl]-N-methylbenzamide (CID 118301601) is 3-[[4-[[[2-butyl-4-methyl-5-(trifluoromethyl)phenyl]carbamoylamino]methyl]phenyl]methyl]-N-methylbenzamide.
What is the SMILES notation for 3-[[4-[[[2-butyl-4-methyl-5-(trifluoromethyl)phenyl]carbamoylamino]methyl]phenyl]methyl]-N-methylbenzamide?
The canonical SMILES for 3-[[4-[[[2-butyl-4-methyl-5-(trifluoromethyl)phenyl]carbamoylamino]methyl]phenyl]methyl]-N-methylbenzamide is CCCCc1cc(C)c(C(F)(F)F)cc1NC(=O)NCc1ccc(Cc2cccc(C(=O)NC)c2)cc1.
What is the InChIKey of 3-[[4-[[[2-butyl-4-methyl-5-(trifluoromethyl)phenyl]carbamoylamino]methyl]phenyl]methyl]-N-methylbenzamide?
The InChIKey is XSWBPBGWDPOOFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F3N3O2/c1-4-5-8-23-14-19(2)25(29(30,31)32)17-26(23)35-28(37)34-18-21-12-10-20(11-13-21)15-22-7-6-9-24(16-22)27(36)33-3/h6-7,9-14,16-17H,4-5,8,15,18H2,1-3H3,(H,33,36)(H2,34,35,37).
What are the key properties of 3-[[4-[[[2-butyl-4-methyl-5-(trifluoromethyl)phenyl]carbamoylamino]methyl]phenyl]methyl]-N-methylbenzamide?
3-[[4-[[[2-butyl-4-methyl-5-(trifluoromethyl)phenyl]carbamoylamino]methyl]phenyl]methyl]-N-methylbenzamide has a molecular weight of 511.59 g/mol, XLogP of 6.63, 9 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[[[2-butyl-4-methyl-5-(trifluoromethyl)phenyl]carbamoylamino]methyl]phenyl]methyl]-N-methylbenzamide is sourced from PubChem (CID 118301601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).