2-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl-(2-pyrrolidin-1-ylethyl)amino]-N-[(4-fluorophenyl)methyl]-N-(thiophen-2-ylmethyl)acetamide

C29H29F7N4O2S — CID 4181485

IUPAC2-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl-(2-pyrrolidin-1-ylethyl)amino]-N-[(4-fluorophenyl)methyl]-N-(thiophen-2-ylmethyl)acetamide
SMILESO=C(CN(CCN1CCCC1)C(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)N(Cc1ccc(F)cc1)Cc1cccs1
InChIInChI=1S/C29H29F7N4O2S/c30-23-7-5-20(6-8-23)17-40(18-25-4-3-13-43-25)26(41)19-39(12-11-38-9-1-2-10-38)27(42)37-24-15-21(28(31,32)33)14-22(16-24)29(34,35)36/h3-8,13-16H,1-2,9-12,17-19H2,(H,37,42)
InChIKeyRNIVJLYOIDPKKB-UHFFFAOYSA-N
MW630.63 g/mol
LogP7.08
Rot. Bonds10

About 2-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl-(2-pyrrolidin-1-ylethyl)amino]-N-[(4-fluorophenyl)methyl]-N-(thiophen-2-ylmethyl)acetamide

2-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl-(2-pyrrolidin-1-ylethyl)amino]-N-[(4-fluorophenyl)methyl]-N-(thiophen-2-ylmethyl)acetamide (PubChem CID 4181485) has the molecular formula C29H29F7N4O2S and a molecular weight of 630.63 g/mol. Its IUPAC name is 2-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl-(2-pyrrolidin-1-ylethyl)amino]-N-[(4-fluorophenyl)methyl]-N-(thiophen-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl-(2-pyrrolidin-1-ylethyl)amino]-N-[(4-fluorophenyl)methyl]-N-(thiophen-2-ylmethyl)acetamide
PubChem CID4181485
Molecular FormulaC29H29F7N4O2S
Molecular Weight630.63 g/mol
Exact Mass630.19
IUPAC Name2-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl-(2-pyrrolidin-1-ylethyl)amino]-N-[(4-fluorophenyl)methyl]-N-(thiophen-2-ylmethyl)acetamide
SMILESO=C(CN(CCN1CCCC1)C(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)N(Cc1ccc(F)cc1)Cc1cccs1
InChIInChI=1S/C29H29F7N4O2S/c30-23-7-5-20(6-8-23)17-40(18-25-4-3-13-43-25)26(41)19-39(12-11-38-9-1-2-10-38)27(42)37-24-15-21(28(31,32)33)14-22(16-24)29(34,35)36/h3-8,13-16H,1-2,9-12,17-19H2,(H,37,42)
InChIKeyRNIVJLYOIDPKKB-UHFFFAOYSA-N
XLogP7.08
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.63
LogP ≤ 57.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3-fluorophenyl)carbamoyl-(2-pyrrolidin-1-ylethyl)amino]-N-[(4-fluorophenyl)methyl]-N-(thiophen-2-ylmethyl)acetamide
CID 4178470
N-[2-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(2-pyrrolidin-1-ylethyl)cyclopropanecarboxamide
CID 4256501
4-tert-butyl-N-[2-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(2-pyrrolidin-1-ylethyl)benzamide
CID 4081615
4-ethyl-N-[2-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(2-pyrrolidin-1-ylethyl)benzamide
CID 4283328
N-benzyl-2-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl-(3-ethoxypropyl)amino]-N-(thiophen-2-ylmethyl)acetamide
CID 3903281
2-[dimethylcarbamoyl(2-morpholin-4-ylethyl)amino]-N-[(4-fluorophenyl)methyl]-N-(thiophen-2-ylmethyl)acetamide
CID 42776402
N-[(4-fluorophenyl)methyl]-2-[oxolan-2-ylmethyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]-N-(thiophen-2-ylmethyl)acetamide
CID 5064442
N-[(4-fluorophenyl)methyl]-2-[(3-methoxyphenyl)carbamoyl-(2-pyrrolidin-1-ylethyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 1031170
3-[3,5-bis(trifluoromethyl)phenyl]-1-[(4-fluorophenyl)methyl]-1-(3-morpholin-4-ylpropyl)urea
CID 42701252
N-[(4-fluorophenyl)methyl]-N-[(5-methylfuran-2-yl)methyl]-2-[2-morpholin-4-ylethyl-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]acetamide
CID 5052077
N-[(4-fluorophenyl)methyl]-2-[2-morpholin-4-ylethyl-[3-(trifluoromethyl)phenyl]sulfonylamino]-N-(thiophen-2-ylmethyl)acetamide
CID 1031865
N-benzyl-2-[(3-methoxyphenyl)carbamoyl-(2-morpholin-4-ylethyl)amino]-N-(thiophen-2-ylmethyl)acetamide
CID 1060019

Frequently Asked Questions

What is the IUPAC name of 2-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl-(2-pyrrolidin-1-ylethyl)amino]-N-[(4-fluorophenyl)methyl]-N-(thiophen-2-ylmethyl)acetamide?
The IUPAC name of 2-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl-(2-pyrrolidin-1-ylethyl)amino]-N-[(4-fluorophenyl)methyl]-N-(thiophen-2-ylmethyl)acetamide (CID 4181485) is 2-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl-(2-pyrrolidin-1-ylethyl)amino]-N-[(4-fluorophenyl)methyl]-N-(thiophen-2-ylmethyl)acetamide.
What is the SMILES notation for 2-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl-(2-pyrrolidin-1-ylethyl)amino]-N-[(4-fluorophenyl)methyl]-N-(thiophen-2-ylmethyl)acetamide?
The canonical SMILES for 2-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl-(2-pyrrolidin-1-ylethyl)amino]-N-[(4-fluorophenyl)methyl]-N-(thiophen-2-ylmethyl)acetamide is O=C(CN(CCN1CCCC1)C(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)N(Cc1ccc(F)cc1)Cc1cccs1.
What is the InChIKey of 2-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl-(2-pyrrolidin-1-ylethyl)amino]-N-[(4-fluorophenyl)methyl]-N-(thiophen-2-ylmethyl)acetamide?
The InChIKey is RNIVJLYOIDPKKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F7N4O2S/c30-23-7-5-20(6-8-23)17-40(18-25-4-3-13-43-25)26(41)19-39(12-11-38-9-1-2-10-38)27(42)37-24-15-21(28(31,32)33)14-22(16-24)29(34,35)36/h3-8,13-16H,1-2,9-12,17-19H2,(H,37,42).
What are the key properties of 2-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl-(2-pyrrolidin-1-ylethyl)amino]-N-[(4-fluorophenyl)methyl]-N-(thiophen-2-ylmethyl)acetamide?
2-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl-(2-pyrrolidin-1-ylethyl)amino]-N-[(4-fluorophenyl)methyl]-N-(thiophen-2-ylmethyl)acetamide has a molecular weight of 630.63 g/mol, XLogP of 7.08, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl-(2-pyrrolidin-1-ylethyl)amino]-N-[(4-fluorophenyl)methyl]-N-(thiophen-2-ylmethyl)acetamide is sourced from PubChem (CID 4181485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).