3-[[1-[(4-chlorophenyl)carbamoyl]-3-(3-fluorobenzoyl)imidazolidine-2-carbonyl]amino]-3-cyclohexylpropanoic acid

C27H30ClFN4O5 — CID 23912638

IUPAC3-[[1-[(4-chlorophenyl)carbamoyl]-3-(3-fluorobenzoyl)imidazolidine-2-carbonyl]amino]-3-cyclohexylpropanoic acid
SMILESO=C(O)CC(NC(=O)C1N(C(=O)Nc2ccc(Cl)cc2)CCN1C(=O)c1cccc(F)c1)C1CCCCC1
InChIInChI=1S/C27H30ClFN4O5/c28-19-9-11-21(12-10-19)30-27(38)33-14-13-32(26(37)18-7-4-8-20(29)15-18)25(33)24(36)31-22(16-23(34)35)17-5-2-1-3-6-17/h4,7-12,15,17,22,25H,1-3,5-6,13-14,16H2,(H,30,38)(H,31,36)(H,34,35)
InChIKeyDTUGWTSRIJZWRD-UHFFFAOYSA-N
MW545.01 g/mol
LogP4.33
Rot. Bonds7

About 3-[[1-[(4-chlorophenyl)carbamoyl]-3-(3-fluorobenzoyl)imidazolidine-2-carbonyl]amino]-3-cyclohexylpropanoic acid

3-[[1-[(4-chlorophenyl)carbamoyl]-3-(3-fluorobenzoyl)imidazolidine-2-carbonyl]amino]-3-cyclohexylpropanoic acid (PubChem CID 23912638) has the molecular formula C27H30ClFN4O5 and a molecular weight of 545.01 g/mol. Its IUPAC name is 3-[[1-[(4-chlorophenyl)carbamoyl]-3-(3-fluorobenzoyl)imidazolidine-2-carbonyl]amino]-3-cyclohexylpropanoic acid.

Molecular Properties

Compound Name3-[[1-[(4-chlorophenyl)carbamoyl]-3-(3-fluorobenzoyl)imidazolidine-2-carbonyl]amino]-3-cyclohexylpropanoic acid
PubChem CID23912638
Molecular FormulaC27H30ClFN4O5
Molecular Weight545.01 g/mol
Exact Mass544.19
IUPAC Name3-[[1-[(4-chlorophenyl)carbamoyl]-3-(3-fluorobenzoyl)imidazolidine-2-carbonyl]amino]-3-cyclohexylpropanoic acid
SMILESO=C(O)CC(NC(=O)C1N(C(=O)Nc2ccc(Cl)cc2)CCN1C(=O)c1cccc(F)c1)C1CCCCC1
InChIInChI=1S/C27H30ClFN4O5/c28-19-9-11-21(12-10-19)30-27(38)33-14-13-32(26(37)18-7-4-8-20(29)15-18)25(33)24(36)31-22(16-23(34)35)17-5-2-1-3-6-17/h4,7-12,15,17,22,25H,1-3,5-6,13-14,16H2,(H,30,38)(H,31,36)(H,34,35)
InChIKeyDTUGWTSRIJZWRD-UHFFFAOYSA-N
XLogP4.33
TPSA119.05 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.01
LogP ≤ 54.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-[(4-chlorophenyl)carbamoyl]-3-(3-fluorobenzoyl)imidazolidine-2-carbonyl]amino]-3-cyclohexylpropanoic acid?
The IUPAC name of 3-[[1-[(4-chlorophenyl)carbamoyl]-3-(3-fluorobenzoyl)imidazolidine-2-carbonyl]amino]-3-cyclohexylpropanoic acid (CID 23912638) is 3-[[1-[(4-chlorophenyl)carbamoyl]-3-(3-fluorobenzoyl)imidazolidine-2-carbonyl]amino]-3-cyclohexylpropanoic acid.
What is the SMILES notation for 3-[[1-[(4-chlorophenyl)carbamoyl]-3-(3-fluorobenzoyl)imidazolidine-2-carbonyl]amino]-3-cyclohexylpropanoic acid?
The canonical SMILES for 3-[[1-[(4-chlorophenyl)carbamoyl]-3-(3-fluorobenzoyl)imidazolidine-2-carbonyl]amino]-3-cyclohexylpropanoic acid is O=C(O)CC(NC(=O)C1N(C(=O)Nc2ccc(Cl)cc2)CCN1C(=O)c1cccc(F)c1)C1CCCCC1.
What is the InChIKey of 3-[[1-[(4-chlorophenyl)carbamoyl]-3-(3-fluorobenzoyl)imidazolidine-2-carbonyl]amino]-3-cyclohexylpropanoic acid?
The InChIKey is DTUGWTSRIJZWRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClFN4O5/c28-19-9-11-21(12-10-19)30-27(38)33-14-13-32(26(37)18-7-4-8-20(29)15-18)25(33)24(36)31-22(16-23(34)35)17-5-2-1-3-6-17/h4,7-12,15,17,22,25H,1-3,5-6,13-14,16H2,(H,30,38)(H,31,36)(H,34,35).
What are the key properties of 3-[[1-[(4-chlorophenyl)carbamoyl]-3-(3-fluorobenzoyl)imidazolidine-2-carbonyl]amino]-3-cyclohexylpropanoic acid?
3-[[1-[(4-chlorophenyl)carbamoyl]-3-(3-fluorobenzoyl)imidazolidine-2-carbonyl]amino]-3-cyclohexylpropanoic acid has a molecular weight of 545.01 g/mol, XLogP of 4.33, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[(4-chlorophenyl)carbamoyl]-3-(3-fluorobenzoyl)imidazolidine-2-carbonyl]amino]-3-cyclohexylpropanoic acid is sourced from PubChem (CID 23912638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).