cis-(1R,2S)-2-[4-[bis(2-methylpropyl)amino]-3-[(4-fluorophenyl)carbamoylamino]phenyl]cyclopropane-1-carboxylic acid

C25H32FN3O3 — CID 118676125

About cis-(1R,2S)-2-[4-[bis(2-methylpropyl)amino]-3-[(4-fluorophenyl)carbamoylamino]phenyl]cyclopropane-1-carboxylic acid

cis-(1R,2S)-2-[4-[bis(2-methylpropyl)amino]-3-[(4-fluorophenyl)carbamoylamino]phenyl]cyclopropane-1-carboxylic acid (PubChem CID 118676125) has the molecular formula C25H32FN3O3 and a molecular weight of 441.55 g/mol. Its IUPAC name is cis-(1R,2S)-2-[4-[bis(2-methylpropyl)amino]-3-[(4-fluorophenyl)carbamoylamino]phenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: cis-(1R,2S)-2-[4-[bis(2-methylpropyl)amino]-3-[(4-fluorophenyl)carbamoylamino]phenyl]cyclopropane-1-carboxylic acid
• PubChem CID: 118676125
• Molecular Formula: C25H32FN3O3
• Molecular Weight: 441.55 g/mol
• Exact Mass: 441.24
• IUPAC Name: cis-(1R,2S)-2-[4-[bis(2-methylpropyl)amino]-3-[(4-fluorophenyl)carbamoylamino]phenyl]cyclopropane-1-carboxylic acid
• SMILES: CC(C)CN(CC(C)C)c1ccc([C@H]2C[C@H]2C(=O)O)cc1NC(=O)Nc1ccc(F)cc1
• InChI: InChI=1S/C25H32FN3O3/c1-15(2)13-29(14-16(3)4)23-10-5-17(20-12-21(20)24(30)31)11-22(23)28-25(32)27-19-8-6-18(26)7-9-19/h5-11,15-16,20-21H,12-14H2,1-4H3,(H,30,31)(H2,27,28,32)/t20-,21-/m1/s1
• InChIKey: RDXHSWKYHVPGLV-NHCUHLMSSA-N
• XLogP: 5.78
• TPSA: 81.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	441.55
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-2-[4-[bis(2-methylpropyl)amino]-3-[(4-fluorophenyl)carbamoylamino]phenyl]cyclopropane-1-carboxylic acid?

The IUPAC name of cis-(1R,2S)-2-[4-[bis(2-methylpropyl)amino]-3-[(4-fluorophenyl)carbamoylamino]phenyl]cyclopropane-1-carboxylic acid (CID 118676125) is cis-(1R,2S)-2-[4-[bis(2-methylpropyl)amino]-3-[(4-fluorophenyl)carbamoylamino]phenyl]cyclopropane-1-carboxylic acid.

What is the SMILES notation for cis-(1R,2S)-2-[4-[bis(2-methylpropyl)amino]-3-[(4-fluorophenyl)carbamoylamino]phenyl]cyclopropane-1-carboxylic acid?

The canonical SMILES for cis-(1R,2S)-2-[4-[bis(2-methylpropyl)amino]-3-[(4-fluorophenyl)carbamoylamino]phenyl]cyclopropane-1-carboxylic acid is CC(C)CN(CC(C)C)c1ccc([C@H]2C[C@H]2C(=O)O)cc1NC(=O)Nc1ccc(F)cc1.

What is the InChIKey of cis-(1R,2S)-2-[4-[bis(2-methylpropyl)amino]-3-[(4-fluorophenyl)carbamoylamino]phenyl]cyclopropane-1-carboxylic acid?

The InChIKey is RDXHSWKYHVPGLV-NHCUHLMSSA-N. The full InChI is InChI=1S/C25H32FN3O3/c1-15(2)13-29(14-16(3)4)23-10-5-17(20-12-21(20)24(30)31)11-22(23)28-25(32)27-19-8-6-18(26)7-9-19/h5-11,15-16,20-21H,12-14H2,1-4H3,(H,30,31)(H2,27,28,32)/t20-,21-/m1/s1.

What are the key properties of cis-(1R,2S)-2-[4-[bis(2-methylpropyl)amino]-3-[(4-fluorophenyl)carbamoylamino]phenyl]cyclopropane-1-carboxylic acid?

cis-(1R,2S)-2-[4-[bis(2-methylpropyl)amino]-3-[(4-fluorophenyl)carbamoylamino]phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 441.55 g/mol, XLogP of 5.78, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for cis-(1R,2S)-2-[4-[bis(2-methylpropyl)amino]-3-[(4-fluorophenyl)carbamoylamino]phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 118676125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).