2-[(3-fluorophenyl)carbamoyl-(2-pyrrolidin-1-ylethyl)amino]-N-[(4-fluorophenyl)methyl]-N-(thiophen-2-ylmethyl)acetamide

C27H30F2N4O2S — CID 4178470

IUPAC2-[(3-fluorophenyl)carbamoyl-(2-pyrrolidin-1-ylethyl)amino]-N-[(4-fluorophenyl)methyl]-N-(thiophen-2-ylmethyl)acetamide
SMILESO=C(CN(CCN1CCCC1)C(=O)Nc1cccc(F)c1)N(Cc1ccc(F)cc1)Cc1cccs1
InChIInChI=1S/C27H30F2N4O2S/c28-22-10-8-21(9-11-22)18-33(19-25-7-4-16-36-25)26(34)20-32(15-14-31-12-1-2-13-31)27(35)30-24-6-3-5-23(29)17-24/h3-11,16-17H,1-2,12-15,18-20H2,(H,30,35)
InChIKeyOMSAFFDUTYIKOZ-UHFFFAOYSA-N
MW512.63 g/mol
LogP5.18
Rot. Bonds10

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

2-[(3-fluorophenyl)carbamoyl-(2-pyrrolidin-1-ylethyl)amino]-N-[(4-fluorophenyl)methyl]-N-(thiophen-2-ylmethyl)acetamide (PubChem CID 4178470) has the molecular formula C27H30F2N4O2S and a molecular weight of 512.63 g/mol. Its IUPAC name is 2-[(3-fluorophenyl)carbamoyl-(2-pyrrolidin-1-ylethyl)amino]-N-[(4-fluorophenyl)methyl]-N-(thiophen-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[(3-fluorophenyl)carbamoyl-(2-pyrrolidin-1-ylethyl)amino]-N-[(4-fluorophenyl)methyl]-N-(thiophen-2-ylmethyl)acetamide
PubChem CID4178470
Molecular FormulaC27H30F2N4O2S
Molecular Weight512.63 g/mol
Exact Mass512.21
IUPAC Name2-[(3-fluorophenyl)carbamoyl-(2-pyrrolidin-1-ylethyl)amino]-N-[(4-fluorophenyl)methyl]-N-(thiophen-2-ylmethyl)acetamide
SMILESO=C(CN(CCN1CCCC1)C(=O)Nc1cccc(F)c1)N(Cc1ccc(F)cc1)Cc1cccs1
InChIInChI=1S/C27H30F2N4O2S/c28-22-10-8-21(9-11-22)18-33(19-25-7-4-16-36-25)26(34)20-32(15-14-31-12-1-2-13-31)27(35)30-24-6-3-5-23(29)17-24/h3-11,16-17H,1-2,12-15,18-20H2,(H,30,35)
InChIKeyOMSAFFDUTYIKOZ-UHFFFAOYSA-N
XLogP5.18
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.63
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl-(2-pyrrolidin-1-ylethyl)amino]-N-[(4-fluorophenyl)methyl]-N-(thiophen-2-ylmethyl)acetamide
CID 4181485
N-[2-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(2-pyrrolidin-1-ylethyl)cyclopropanecarboxamide
CID 4256501
4-ethyl-N-[2-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(2-pyrrolidin-1-ylethyl)benzamide
CID 4283328
4-tert-butyl-N-[2-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(2-pyrrolidin-1-ylethyl)benzamide
CID 4081615
N-[(4-fluorophenyl)methyl]-2-[(3-methoxyphenyl)carbamoyl-(2-pyrrolidin-1-ylethyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 1031170
N-benzyl-2-[(3-methoxyphenyl)carbamoyl-(2-morpholin-4-ylethyl)amino]-N-(thiophen-2-ylmethyl)acetamide
CID 1060019
2-[(3-ethylphenyl)carbamoyl-(2-methoxyethyl)amino]-N-[(4-fluorophenyl)methyl]-N-(thiophen-2-ylmethyl)acetamide
CID 4172186
2-[dimethylcarbamoyl(2-morpholin-4-ylethyl)amino]-N-[(4-fluorophenyl)methyl]-N-(thiophen-2-ylmethyl)acetamide
CID 42776402
N-benzyl-2-[cyclohexyl-[(3-fluorophenyl)carbamoyl]amino]-N-(thiophen-2-ylmethyl)acetamide
CID 1060058
4-bromo-N-[2-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)benzamide
CID 4063947
N-[(4-fluorophenyl)methyl]-2-[(2-methylphenyl)carbamoyl-(2-pyrrolidin-1-ylethyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 1031173
N-benzyl-2-[(4-chlorophenyl)carbamoyl-(2-morpholin-4-ylethyl)amino]-N-(thiophen-2-ylmethyl)acetamide
CID 3575220

Frequently Asked Questions

What is the IUPAC name of 2-[(3-fluorophenyl)carbamoyl-(2-pyrrolidin-1-ylethyl)amino]-N-[(4-fluorophenyl)methyl]-N-(thiophen-2-ylmethyl)acetamide?
The IUPAC name of 2-[(3-fluorophenyl)carbamoyl-(2-pyrrolidin-1-ylethyl)amino]-N-[(4-fluorophenyl)methyl]-N-(thiophen-2-ylmethyl)acetamide (CID 4178470) is 2-[(3-fluorophenyl)carbamoyl-(2-pyrrolidin-1-ylethyl)amino]-N-[(4-fluorophenyl)methyl]-N-(thiophen-2-ylmethyl)acetamide.
What is the SMILES notation for 2-[(3-fluorophenyl)carbamoyl-(2-pyrrolidin-1-ylethyl)amino]-N-[(4-fluorophenyl)methyl]-N-(thiophen-2-ylmethyl)acetamide?
The canonical SMILES for 2-[(3-fluorophenyl)carbamoyl-(2-pyrrolidin-1-ylethyl)amino]-N-[(4-fluorophenyl)methyl]-N-(thiophen-2-ylmethyl)acetamide is O=C(CN(CCN1CCCC1)C(=O)Nc1cccc(F)c1)N(Cc1ccc(F)cc1)Cc1cccs1.
What is the InChIKey of 2-[(3-fluorophenyl)carbamoyl-(2-pyrrolidin-1-ylethyl)amino]-N-[(4-fluorophenyl)methyl]-N-(thiophen-2-ylmethyl)acetamide?
The InChIKey is OMSAFFDUTYIKOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F2N4O2S/c28-22-10-8-21(9-11-22)18-33(19-25-7-4-16-36-25)26(34)20-32(15-14-31-12-1-2-13-31)27(35)30-24-6-3-5-23(29)17-24/h3-11,16-17H,1-2,12-15,18-20H2,(H,30,35).
What are the key properties of 2-[(3-fluorophenyl)carbamoyl-(2-pyrrolidin-1-ylethyl)amino]-N-[(4-fluorophenyl)methyl]-N-(thiophen-2-ylmethyl)acetamide?
2-[(3-fluorophenyl)carbamoyl-(2-pyrrolidin-1-ylethyl)amino]-N-[(4-fluorophenyl)methyl]-N-(thiophen-2-ylmethyl)acetamide has a molecular weight of 512.63 g/mol, XLogP of 5.18, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-fluorophenyl)carbamoyl-(2-pyrrolidin-1-ylethyl)amino]-N-[(4-fluorophenyl)methyl]-N-(thiophen-2-ylmethyl)acetamide is sourced from PubChem (CID 4178470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).