2-[(3-chloro-4-fluorophenyl)carbamoyl-propan-2-ylamino]-N-[(4-fluorophenyl)methyl]-N-(thiophen-2-ylmethyl)acetamide

C24H24ClF2N3O2S — CID 1028852

IUPAC2-[(3-chloro-4-fluorophenyl)carbamoyl-propan-2-ylamino]-N-[(4-fluorophenyl)methyl]-N-(thiophen-2-ylmethyl)acetamide
SMILESCC(C)N(CC(=O)N(Cc1ccc(F)cc1)Cc1cccs1)C(=O)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C24H24ClF2N3O2S/c1-16(2)30(24(32)28-19-9-10-22(27)21(25)12-19)15-23(31)29(14-20-4-3-11-33-20)13-17-5-7-18(26)8-6-17/h3-12,16H,13-15H2,1-2H3,(H,28,32)
InChIKeyHNLBPLUWBLORFY-UHFFFAOYSA-N
MW491.99 g/mol
LogP6.15
Rot. Bonds8

About 2-[(3-chloro-4-fluorophenyl)carbamoyl-propan-2-ylamino]-N-[(4-fluorophenyl)methyl]-N-(thiophen-2-ylmethyl)acetamide

2-[(3-chloro-4-fluorophenyl)carbamoyl-propan-2-ylamino]-N-[(4-fluorophenyl)methyl]-N-(thiophen-2-ylmethyl)acetamide (PubChem CID 1028852) has the molecular formula C24H24ClF2N3O2S and a molecular weight of 491.99 g/mol. Its IUPAC name is 2-[(3-chloro-4-fluorophenyl)carbamoyl-propan-2-ylamino]-N-[(4-fluorophenyl)methyl]-N-(thiophen-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[(3-chloro-4-fluorophenyl)carbamoyl-propan-2-ylamino]-N-[(4-fluorophenyl)methyl]-N-(thiophen-2-ylmethyl)acetamide
PubChem CID1028852
Molecular FormulaC24H24ClF2N3O2S
Molecular Weight491.99 g/mol
Exact Mass491.12
IUPAC Name2-[(3-chloro-4-fluorophenyl)carbamoyl-propan-2-ylamino]-N-[(4-fluorophenyl)methyl]-N-(thiophen-2-ylmethyl)acetamide
SMILESCC(C)N(CC(=O)N(Cc1ccc(F)cc1)Cc1cccs1)C(=O)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C24H24ClF2N3O2S/c1-16(2)30(24(32)28-19-9-10-22(27)21(25)12-19)15-23(31)29(14-20-4-3-11-33-20)13-17-5-7-18(26)8-6-17/h3-12,16H,13-15H2,1-2H3,(H,28,32)
InChIKeyHNLBPLUWBLORFY-UHFFFAOYSA-N
XLogP6.15
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.99
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(3-chloro-4-fluorophenyl)carbamoyl-(2-methoxyethyl)amino]-N-[(4-fluorophenyl)methyl]-N-(thiophen-2-ylmethyl)acetamide
CID 4055377
N-benzyl-2-[(4-methylsulfanylphenyl)carbamoyl-propan-2-ylamino]-N-(thiophen-2-ylmethyl)acetamide
CID 4032299
N-[2-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-2,2-dimethyl-N-propan-2-ylpropanamide
CID 4155856
N-[2-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-propan-2-yl-4-(trifluoromethyl)benzamide
CID 4596122
2-[(4-chlorophenyl)carbamoyl-(3-methoxypropyl)amino]-N-[(4-fluorophenyl)methyl]-N-(thiophen-2-ylmethyl)acetamide
CID 5001282
N-(1,3-benzodioxol-5-ylmethyl)-2-[(3-methoxyphenyl)carbamoyl-propan-2-ylamino]-N-(thiophen-2-ylmethyl)acetamide
CID 1028758
N-[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-3-chloro-N-propan-2-ylbenzamide
CID 1059599
1-ethyl-3-(4-fluorophenyl)-1-(thiophen-2-ylmethyl)urea
CID 27871706
2-[butan-2-yl(methylsulfonyl)amino]-N-[(4-fluorophenyl)methyl]-N-(thiophen-2-ylmethyl)acetamide
CID 4295198
N-butan-2-yl-N-[2-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]cyclopropanecarboxamide
CID 3703675
2-[(3-chloro-4-fluorophenyl)carbamoyl-(3-methoxypropyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide
CID 4214587
2-[(3-ethylphenyl)carbamoyl-(2-methoxyethyl)amino]-N-[(4-fluorophenyl)methyl]-N-(thiophen-2-ylmethyl)acetamide
CID 4172186

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-4-fluorophenyl)carbamoyl-propan-2-ylamino]-N-[(4-fluorophenyl)methyl]-N-(thiophen-2-ylmethyl)acetamide?
The IUPAC name of 2-[(3-chloro-4-fluorophenyl)carbamoyl-propan-2-ylamino]-N-[(4-fluorophenyl)methyl]-N-(thiophen-2-ylmethyl)acetamide (CID 1028852) is 2-[(3-chloro-4-fluorophenyl)carbamoyl-propan-2-ylamino]-N-[(4-fluorophenyl)methyl]-N-(thiophen-2-ylmethyl)acetamide.
What is the SMILES notation for 2-[(3-chloro-4-fluorophenyl)carbamoyl-propan-2-ylamino]-N-[(4-fluorophenyl)methyl]-N-(thiophen-2-ylmethyl)acetamide?
The canonical SMILES for 2-[(3-chloro-4-fluorophenyl)carbamoyl-propan-2-ylamino]-N-[(4-fluorophenyl)methyl]-N-(thiophen-2-ylmethyl)acetamide is CC(C)N(CC(=O)N(Cc1ccc(F)cc1)Cc1cccs1)C(=O)Nc1ccc(F)c(Cl)c1.
What is the InChIKey of 2-[(3-chloro-4-fluorophenyl)carbamoyl-propan-2-ylamino]-N-[(4-fluorophenyl)methyl]-N-(thiophen-2-ylmethyl)acetamide?
The InChIKey is HNLBPLUWBLORFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClF2N3O2S/c1-16(2)30(24(32)28-19-9-10-22(27)21(25)12-19)15-23(31)29(14-20-4-3-11-33-20)13-17-5-7-18(26)8-6-17/h3-12,16H,13-15H2,1-2H3,(H,28,32).
What are the key properties of 2-[(3-chloro-4-fluorophenyl)carbamoyl-propan-2-ylamino]-N-[(4-fluorophenyl)methyl]-N-(thiophen-2-ylmethyl)acetamide?
2-[(3-chloro-4-fluorophenyl)carbamoyl-propan-2-ylamino]-N-[(4-fluorophenyl)methyl]-N-(thiophen-2-ylmethyl)acetamide has a molecular weight of 491.99 g/mol, XLogP of 6.15, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-4-fluorophenyl)carbamoyl-propan-2-ylamino]-N-[(4-fluorophenyl)methyl]-N-(thiophen-2-ylmethyl)acetamide is sourced from PubChem (CID 1028852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).