cis-(1R,2S)-2-[4-[cyclohexyl(2-methylpropyl)amino]-2-fluoro-5-[(5-methyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]cyclopropane-1-carboxylic acid

C25H33FN4O4 — CID 118676168

About cis-(1R,2S)-2-[4-[cyclohexyl(2-methylpropyl)amino]-2-fluoro-5-[(5-methyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]cyclopropane-1-carboxylic acid

cis-(1R,2S)-2-[4-[cyclohexyl(2-methylpropyl)amino]-2-fluoro-5-[(5-methyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]cyclopropane-1-carboxylic acid (PubChem CID 118676168) has the molecular formula C25H33FN4O4 and a molecular weight of 472.56 g/mol. Its IUPAC name is cis-(1R,2S)-2-[4-[cyclohexyl(2-methylpropyl)amino]-2-fluoro-5-[(5-methyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: cis-(1R,2S)-2-[4-[cyclohexyl(2-methylpropyl)amino]-2-fluoro-5-[(5-methyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]cyclopropane-1-carboxylic acid
• PubChem CID: 118676168
• Molecular Formula: C25H33FN4O4
• Molecular Weight: 472.56 g/mol
• Exact Mass: 472.25
• IUPAC Name: cis-(1R,2S)-2-[4-[cyclohexyl(2-methylpropyl)amino]-2-fluoro-5-[(5-methyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]cyclopropane-1-carboxylic acid
• SMILES: Cc1cc(NC(=O)Nc2cc([C@H]3C[C@H]3C(=O)O)c(F)cc2N(CC(C)C)C2CCCCC2)no1
• InChI: InChI=1S/C25H33FN4O4/c1-14(2)13-30(16-7-5-4-6-8-16)22-12-20(26)18(17-10-19(17)24(31)32)11-21(22)27-25(33)28-23-9-15(3)34-29-23/h9,11-12,14,16-17,19H,4-8,10,13H2,1-3H3,(H,31,32)(H2,27,28,29,33)/t17-,19-/m1/s1
• InChIKey: YAOPYXSOSXMTQJ-IEBWSBKVSA-N
• XLogP: 5.75
• TPSA: 107.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.56
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-2-[4-[cyclohexyl(2-methylpropyl)amino]-2-fluoro-5-[(5-methyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]cyclopropane-1-carboxylic acid?

The IUPAC name of cis-(1R,2S)-2-[4-[cyclohexyl(2-methylpropyl)amino]-2-fluoro-5-[(5-methyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]cyclopropane-1-carboxylic acid (CID 118676168) is cis-(1R,2S)-2-[4-[cyclohexyl(2-methylpropyl)amino]-2-fluoro-5-[(5-methyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]cyclopropane-1-carboxylic acid.

What is the SMILES notation for cis-(1R,2S)-2-[4-[cyclohexyl(2-methylpropyl)amino]-2-fluoro-5-[(5-methyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]cyclopropane-1-carboxylic acid?

The canonical SMILES for cis-(1R,2S)-2-[4-[cyclohexyl(2-methylpropyl)amino]-2-fluoro-5-[(5-methyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]cyclopropane-1-carboxylic acid is Cc1cc(NC(=O)Nc2cc([C@H]3C[C@H]3C(=O)O)c(F)cc2N(CC(C)C)C2CCCCC2)no1.

What is the InChIKey of cis-(1R,2S)-2-[4-[cyclohexyl(2-methylpropyl)amino]-2-fluoro-5-[(5-methyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]cyclopropane-1-carboxylic acid?

The InChIKey is YAOPYXSOSXMTQJ-IEBWSBKVSA-N. The full InChI is InChI=1S/C25H33FN4O4/c1-14(2)13-30(16-7-5-4-6-8-16)22-12-20(26)18(17-10-19(17)24(31)32)11-21(22)27-25(33)28-23-9-15(3)34-29-23/h9,11-12,14,16-17,19H,4-8,10,13H2,1-3H3,(H,31,32)(H2,27,28,29,33)/t17-,19-/m1/s1.

What are the key properties of cis-(1R,2S)-2-[4-[cyclohexyl(2-methylpropyl)amino]-2-fluoro-5-[(5-methyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]cyclopropane-1-carboxylic acid?

cis-(1R,2S)-2-[4-[cyclohexyl(2-methylpropyl)amino]-2-fluoro-5-[(5-methyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 472.56 g/mol, XLogP of 5.75, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for cis-(1R,2S)-2-[4-[cyclohexyl(2-methylpropyl)amino]-2-fluoro-5-[(5-methyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 118676168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).