1-[3-[(1S)-2-(4-chlorophenyl)-1-[(4-fluorophenyl)carbamoylamino]ethyl]-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylic acid

C21H18ClFN4O4 — CID 135238998

IUPAC1-[3-[(1S)-2-(4-chlorophenyl)-1-[(4-fluorophenyl)carbamoylamino]ethyl]-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylic acid
SMILESO=C(Nc1ccc(F)cc1)N[C@@H](Cc1ccc(Cl)cc1)c1noc(C2(C(=O)O)CC2)n1
InChIInChI=1S/C21H18ClFN4O4/c22-13-3-1-12(2-4-13)11-16(25-20(30)24-15-7-5-14(23)6-8-15)17-26-18(31-27-17)21(9-10-21)19(28)29/h1-8,16H,9-11H2,(H,28,29)(H2,24,25,30)/t16-/m0/s1
InChIKeyCTCTWZBZIOJUKW-INIZCTEOSA-N
MW444.85 g/mol
LogP4.08
Rot. Bonds7

About 1-[3-[(1S)-2-(4-chlorophenyl)-1-[(4-fluorophenyl)carbamoylamino]ethyl]-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylic acid

1-[3-[(1S)-2-(4-chlorophenyl)-1-[(4-fluorophenyl)carbamoylamino]ethyl]-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylic acid (PubChem CID 135238998) has the molecular formula C21H18ClFN4O4 and a molecular weight of 444.85 g/mol. Its IUPAC name is 1-[3-[(1S)-2-(4-chlorophenyl)-1-[(4-fluorophenyl)carbamoylamino]ethyl]-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[3-[(1S)-2-(4-chlorophenyl)-1-[(4-fluorophenyl)carbamoylamino]ethyl]-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylic acid
PubChem CID135238998
Molecular FormulaC21H18ClFN4O4
Molecular Weight444.85 g/mol
Exact Mass444.10
IUPAC Name1-[3-[(1S)-2-(4-chlorophenyl)-1-[(4-fluorophenyl)carbamoylamino]ethyl]-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylic acid
SMILESO=C(Nc1ccc(F)cc1)N[C@@H](Cc1ccc(Cl)cc1)c1noc(C2(C(=O)O)CC2)n1
InChIInChI=1S/C21H18ClFN4O4/c22-13-3-1-12(2-4-13)11-16(25-20(30)24-15-7-5-14(23)6-8-15)17-26-18(31-27-17)21(9-10-21)19(28)29/h1-8,16H,9-11H2,(H,28,29)(H2,24,25,30)/t16-/m0/s1
InChIKeyCTCTWZBZIOJUKW-INIZCTEOSA-N
XLogP4.08
TPSA117.35 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.85
LogP ≤ 54.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[(1S)-2-(4-chlorophenyl)-1-[(4-fluorophenyl)carbamoylamino]ethyl]-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[3-[(1S)-2-(4-chlorophenyl)-1-[(4-fluorophenyl)carbamoylamino]ethyl]-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylic acid (CID 135238998) is 1-[3-[(1S)-2-(4-chlorophenyl)-1-[(4-fluorophenyl)carbamoylamino]ethyl]-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[3-[(1S)-2-(4-chlorophenyl)-1-[(4-fluorophenyl)carbamoylamino]ethyl]-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[3-[(1S)-2-(4-chlorophenyl)-1-[(4-fluorophenyl)carbamoylamino]ethyl]-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylic acid is O=C(Nc1ccc(F)cc1)N[C@@H](Cc1ccc(Cl)cc1)c1noc(C2(C(=O)O)CC2)n1.
What is the InChIKey of 1-[3-[(1S)-2-(4-chlorophenyl)-1-[(4-fluorophenyl)carbamoylamino]ethyl]-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylic acid?
The InChIKey is CTCTWZBZIOJUKW-INIZCTEOSA-N. The full InChI is InChI=1S/C21H18ClFN4O4/c22-13-3-1-12(2-4-13)11-16(25-20(30)24-15-7-5-14(23)6-8-15)17-26-18(31-27-17)21(9-10-21)19(28)29/h1-8,16H,9-11H2,(H,28,29)(H2,24,25,30)/t16-/m0/s1.
What are the key properties of 1-[3-[(1S)-2-(4-chlorophenyl)-1-[(4-fluorophenyl)carbamoylamino]ethyl]-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylic acid?
1-[3-[(1S)-2-(4-chlorophenyl)-1-[(4-fluorophenyl)carbamoylamino]ethyl]-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylic acid has a molecular weight of 444.85 g/mol, XLogP of 4.08, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(1S)-2-(4-chlorophenyl)-1-[(4-fluorophenyl)carbamoylamino]ethyl]-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 135238998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).