2-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl-(2-methylpropyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide

C30H33F6N3O4S — CID 4265221

IUPAC2-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl-(2-methylpropyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide
SMILESCOc1ccc(CCN(Cc2cccs2)C(=O)CN(CC(C)C)C(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1OC
InChIInChI=1S/C30H33F6N3O4S/c1-19(2)16-39(28(41)37-23-14-21(29(31,32)33)13-22(15-23)30(34,35)36)18-27(40)38(17-24-6-5-11-44-24)10-9-20-7-8-25(42-3)26(12-20)43-4/h5-8,11-15,19H,9-10,16-18H2,1-4H3,(H,37,41)
InChIKeyLXNBITWJTOKBSI-UHFFFAOYSA-N
MW645.67 g/mol
LogP7.56
Rot. Bonds12

About 2-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl-(2-methylpropyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide

2-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl-(2-methylpropyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide (PubChem CID 4265221) has the molecular formula C30H33F6N3O4S and a molecular weight of 645.67 g/mol. Its IUPAC name is 2-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl-(2-methylpropyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl-(2-methylpropyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide
PubChem CID4265221
Molecular FormulaC30H33F6N3O4S
Molecular Weight645.67 g/mol
Exact Mass645.21
IUPAC Name2-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl-(2-methylpropyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide
SMILESCOc1ccc(CCN(Cc2cccs2)C(=O)CN(CC(C)C)C(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1OC
InChIInChI=1S/C30H33F6N3O4S/c1-19(2)16-39(28(41)37-23-14-21(29(31,32)33)13-22(15-23)30(34,35)36)18-27(40)38(17-24-6-5-11-44-24)10-9-20-7-8-25(42-3)26(12-20)43-4/h5-8,11-15,19H,9-10,16-18H2,1-4H3,(H,37,41)
InChIKeyLXNBITWJTOKBSI-UHFFFAOYSA-N
XLogP7.56
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.67
LogP ≤ 57.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl-(2-methoxyethyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide
CID 3553001
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[2,6-di(propan-2-yl)phenyl]carbamoyl-(2-methylpropyl)amino]-N-(thiophen-2-ylmethyl)acetamide
CID 5136069
2-[butyl-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide
CID 5224407
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2,3-dimethylphenyl)carbamoyl-(2-methylpropyl)amino]-N-(thiophen-2-ylmethyl)acetamide
CID 3984326
N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-propan-2-yl-3,5-bis(trifluoromethyl)benzamide
CID 4010652
N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(2-methylpropyl)cyclopentanecarboxamide
CID 3396706
2-[(3,5-dimethoxyphenyl)carbamoyl-prop-2-enylamino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide
CID 5038837
N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(2-methoxyethyl)-4-(trifluoromethyl)benzamide
CID 42665209
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-methoxyethyl-[(4-methoxyphenyl)carbamoyl]amino]-N-(thiophen-2-ylmethyl)acetamide
CID 4277311
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[3-methoxypropyl-[(4-methylphenyl)carbamoyl]amino]-N-(thiophen-2-ylmethyl)acetamide
CID 4664023
2-[butan-2-yl-[(3-fluorophenyl)carbamoyl]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide
CID 4033704
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3-fluorophenyl)-1-(thiophen-2-ylmethyl)urea
CID 42704940

Frequently Asked Questions

What is the IUPAC name of 2-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl-(2-methylpropyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide?
The IUPAC name of 2-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl-(2-methylpropyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide (CID 4265221) is 2-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl-(2-methylpropyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide.
What is the SMILES notation for 2-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl-(2-methylpropyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide?
The canonical SMILES for 2-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl-(2-methylpropyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide is COc1ccc(CCN(Cc2cccs2)C(=O)CN(CC(C)C)C(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1OC.
What is the InChIKey of 2-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl-(2-methylpropyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide?
The InChIKey is LXNBITWJTOKBSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33F6N3O4S/c1-19(2)16-39(28(41)37-23-14-21(29(31,32)33)13-22(15-23)30(34,35)36)18-27(40)38(17-24-6-5-11-44-24)10-9-20-7-8-25(42-3)26(12-20)43-4/h5-8,11-15,19H,9-10,16-18H2,1-4H3,(H,37,41).
What are the key properties of 2-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl-(2-methylpropyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide?
2-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl-(2-methylpropyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide has a molecular weight of 645.67 g/mol, XLogP of 7.56, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl-(2-methylpropyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide is sourced from PubChem (CID 4265221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).