(2R)-2-[[2-[2-bromo-4-(trifluoromethyl)phenyl]acetyl]-carbamimidoylamino]-3-cyclohexyl-N-[(4-fluoro-3-methoxyphenyl)methyl]propanamide

C27H31BrF4N4O3 — CID 90286040

About (2R)-2-[[2-[2-bromo-4-(trifluoromethyl)phenyl]acetyl]-carbamimidoylamino]-3-cyclohexyl-N-[(4-fluoro-3-methoxyphenyl)methyl]propanamide

(2R)-2-[[2-[2-bromo-4-(trifluoromethyl)phenyl]acetyl]-carbamimidoylamino]-3-cyclohexyl-N-[(4-fluoro-3-methoxyphenyl)methyl]propanamide (PubChem CID 90286040) has the molecular formula C27H31BrF4N4O3 and a molecular weight of 615.47 g/mol. Its IUPAC name is (2R)-2-[[2-[2-bromo-4-(trifluoromethyl)phenyl]acetyl]-carbamimidoylamino]-3-cyclohexyl-N-[(4-fluoro-3-methoxyphenyl)methyl]propanamide.

Molecular Properties

• Compound Name: (2R)-2-[[2-[2-bromo-4-(trifluoromethyl)phenyl]acetyl]-carbamimidoylamino]-3-cyclohexyl-N-[(4-fluoro-3-methoxyphenyl)methyl]propanamide
• PubChem CID: 90286040
• Molecular Formula: C27H31BrF4N4O3
• Molecular Weight: 615.47 g/mol
• Exact Mass: 614.15
• IUPAC Name: (2R)-2-[[2-[2-bromo-4-(trifluoromethyl)phenyl]acetyl]-carbamimidoylamino]-3-cyclohexyl-N-[(4-fluoro-3-methoxyphenyl)methyl]propanamide
• SMILES: [H]/N=C(\N)N(C(=O)Cc1ccc(C(F)(F)F)cc1Br)[C@H](CC1CCCCC1)C(=O)NCc1ccc(F)c(OC)c1
• InChI: InChI=1S/C27H31BrF4N4O3/c1-39-23-12-17(7-10-21(23)29)15-35-25(38)22(11-16-5-3-2-4-6-16)36(26(33)34)24(37)13-18-8-9-19(14-20(18)28)27(30,31)32/h7-10,12,14,16,22H,2-6,11,13,15H2,1H3,(H3,33,34)(H,35,38)/t22-/m1/s1
• InChIKey: XBVAXDGMGDSOEL-JOCHJYFZSA-N
• XLogP: 5.54
• TPSA: 108.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.47
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-[2-bromo-4-(trifluoromethyl)phenyl]acetyl]-carbamimidoylamino]-3-cyclohexyl-N-[(4-fluoro-3-methoxyphenyl)methyl]propanamide?

The IUPAC name of (2R)-2-[[2-[2-bromo-4-(trifluoromethyl)phenyl]acetyl]-carbamimidoylamino]-3-cyclohexyl-N-[(4-fluoro-3-methoxyphenyl)methyl]propanamide (CID 90286040) is (2R)-2-[[2-[2-bromo-4-(trifluoromethyl)phenyl]acetyl]-carbamimidoylamino]-3-cyclohexyl-N-[(4-fluoro-3-methoxyphenyl)methyl]propanamide.

What is the SMILES notation for (2R)-2-[[2-[2-bromo-4-(trifluoromethyl)phenyl]acetyl]-carbamimidoylamino]-3-cyclohexyl-N-[(4-fluoro-3-methoxyphenyl)methyl]propanamide?

The canonical SMILES for (2R)-2-[[2-[2-bromo-4-(trifluoromethyl)phenyl]acetyl]-carbamimidoylamino]-3-cyclohexyl-N-[(4-fluoro-3-methoxyphenyl)methyl]propanamide is [H]/N=C(\N)N(C(=O)Cc1ccc(C(F)(F)F)cc1Br)[C@H](CC1CCCCC1)C(=O)NCc1ccc(F)c(OC)c1.

What is the InChIKey of (2R)-2-[[2-[2-bromo-4-(trifluoromethyl)phenyl]acetyl]-carbamimidoylamino]-3-cyclohexyl-N-[(4-fluoro-3-methoxyphenyl)methyl]propanamide?

The InChIKey is XBVAXDGMGDSOEL-JOCHJYFZSA-N. The full InChI is InChI=1S/C27H31BrF4N4O3/c1-39-23-12-17(7-10-21(23)29)15-35-25(38)22(11-16-5-3-2-4-6-16)36(26(33)34)24(37)13-18-8-9-19(14-20(18)28)27(30,31)32/h7-10,12,14,16,22H,2-6,11,13,15H2,1H3,(H3,33,34)(H,35,38)/t22-/m1/s1.

What are the key properties of (2R)-2-[[2-[2-bromo-4-(trifluoromethyl)phenyl]acetyl]-carbamimidoylamino]-3-cyclohexyl-N-[(4-fluoro-3-methoxyphenyl)methyl]propanamide?

(2R)-2-[[2-[2-bromo-4-(trifluoromethyl)phenyl]acetyl]-carbamimidoylamino]-3-cyclohexyl-N-[(4-fluoro-3-methoxyphenyl)methyl]propanamide has a molecular weight of 615.47 g/mol, XLogP of 5.54, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[2-[2-bromo-4-(trifluoromethyl)phenyl]acetyl]-carbamimidoylamino]-3-cyclohexyl-N-[(4-fluoro-3-methoxyphenyl)methyl]propanamide is sourced from PubChem (CID 90286040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).