2-[butan-2-yl-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]-N-(2-methoxyethyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide

C23H31F3N4O3 — CID 4041937

IUPAC2-[butan-2-yl-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]-N-(2-methoxyethyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide
SMILESCCC(C)N(CC(=O)N(CCOC)Cc1cccn1C)C(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C23H31F3N4O3/c1-5-17(2)30(22(32)27-19-9-6-8-18(14-19)23(24,25)26)16-21(31)29(12-13-33-4)15-20-10-7-11-28(20)3/h6-11,14,17H,5,12-13,15-16H2,1-4H3,(H,27,32)
InChIKeySLFRKQIIBCRIEJ-UHFFFAOYSA-N
MW468.52 g/mol
LogP4.35
Rot. Bonds10

About 2-[butan-2-yl-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]-N-(2-methoxyethyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide

2-[butan-2-yl-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]-N-(2-methoxyethyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide (PubChem CID 4041937) has the molecular formula C23H31F3N4O3 and a molecular weight of 468.52 g/mol. Its IUPAC name is 2-[butan-2-yl-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]-N-(2-methoxyethyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide.

Molecular Properties

Compound Name2-[butan-2-yl-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]-N-(2-methoxyethyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide
PubChem CID4041937
Molecular FormulaC23H31F3N4O3
Molecular Weight468.52 g/mol
Exact Mass468.23
IUPAC Name2-[butan-2-yl-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]-N-(2-methoxyethyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide
SMILESCCC(C)N(CC(=O)N(CCOC)Cc1cccn1C)C(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C23H31F3N4O3/c1-5-17(2)30(22(32)27-19-9-6-8-18(14-19)23(24,25)26)16-21(31)29(12-13-33-4)15-20-10-7-11-28(20)3/h6-11,14,17H,5,12-13,15-16H2,1-4H3,(H,27,32)
InChIKeySLFRKQIIBCRIEJ-UHFFFAOYSA-N
XLogP4.35
TPSA66.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.52
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[(2R)-butan-2-yl]-[(3-fluorophenyl)carbamoyl]amino]-N-(2-methoxyethyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide
CID 7415044
2-[butan-2-yl-[(2-methylphenyl)carbamoyl]amino]-N-(2-methoxyethyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide
CID 3644116
2-[butan-2-yl-[(2,4-dimethoxyphenyl)carbamoyl]amino]-N-(2-methoxyethyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide
CID 4020019
2-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl-(3-ethoxypropyl)amino]-N-(2-methoxyethyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide
CID 42768090
2-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl-prop-2-enylamino]-N-(2-methoxyethyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide
CID 4222101
2-[(3,5-dimethoxyphenyl)carbamoyl-propan-2-ylamino]-N-(2-methoxyethyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide
CID 3999524
N-(2-methoxyethyl)-2-[(4-methylphenyl)carbamoyl-propan-2-ylamino]-N-[(1-methylpyrrol-2-yl)methyl]acetamide
CID 4660693
2-[butan-2-yl-[(3-chlorophenyl)carbamoyl]amino]-N-(2-methylpropyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide
CID 5115216
2-[cyclopropyl-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]-N-(2-methylpropyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide
CID 3309264
N-(2-methoxyethyl)-N-[(1-methylpyrrol-2-yl)methyl]-2-[(4-methylsulfanylphenyl)carbamoyl-propan-2-ylamino]acetamide
CID 4538535
2-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl-(2-methoxyethyl)amino]-N-cyclopropyl-N-[(1-methylpyrrol-2-yl)methyl]acetamide
CID 4243063
N-[2-[2-methoxyethyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-propan-2-ylpropanamide
CID 4034455

Frequently Asked Questions

What is the IUPAC name of 2-[butan-2-yl-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]-N-(2-methoxyethyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide?
The IUPAC name of 2-[butan-2-yl-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]-N-(2-methoxyethyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide (CID 4041937) is 2-[butan-2-yl-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]-N-(2-methoxyethyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide.
What is the SMILES notation for 2-[butan-2-yl-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]-N-(2-methoxyethyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide?
The canonical SMILES for 2-[butan-2-yl-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]-N-(2-methoxyethyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide is CCC(C)N(CC(=O)N(CCOC)Cc1cccn1C)C(=O)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-[butan-2-yl-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]-N-(2-methoxyethyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide?
The InChIKey is SLFRKQIIBCRIEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31F3N4O3/c1-5-17(2)30(22(32)27-19-9-6-8-18(14-19)23(24,25)26)16-21(31)29(12-13-33-4)15-20-10-7-11-28(20)3/h6-11,14,17H,5,12-13,15-16H2,1-4H3,(H,27,32).
What are the key properties of 2-[butan-2-yl-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]-N-(2-methoxyethyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide?
2-[butan-2-yl-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]-N-(2-methoxyethyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide has a molecular weight of 468.52 g/mol, XLogP of 4.35, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[butan-2-yl-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]-N-(2-methoxyethyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide is sourced from PubChem (CID 4041937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).