N-[5-[[(1R,3R)-3-[3,5-bis(trifluoromethyl)phenyl]-2,2-dichlorocyclopropanecarbonyl]amino]-2-chlorophenyl]-4-cyano-2-methylbenzamide

C27H16Cl3F6N3O2 — CID 165144803

About N-[5-[[(1R,3R)-3-[3,5-bis(trifluoromethyl)phenyl]-2,2-dichlorocyclopropanecarbonyl]amino]-2-chlorophenyl]-4-cyano-2-methylbenzamide

N-[5-[[(1R,3R)-3-[3,5-bis(trifluoromethyl)phenyl]-2,2-dichlorocyclopropanecarbonyl]amino]-2-chlorophenyl]-4-cyano-2-methylbenzamide (PubChem CID 165144803) has the molecular formula C27H16Cl3F6N3O2 and a molecular weight of 634.79 g/mol. Its IUPAC name is N-[5-[[(1R,3R)-3-[3,5-bis(trifluoromethyl)phenyl]-2,2-dichlorocyclopropanecarbonyl]amino]-2-chlorophenyl]-4-cyano-2-methylbenzamide.

Molecular Properties

• Compound Name: N-[5-[[(1R,3R)-3-[3,5-bis(trifluoromethyl)phenyl]-2,2-dichlorocyclopropanecarbonyl]amino]-2-chlorophenyl]-4-cyano-2-methylbenzamide
• PubChem CID: 165144803
• Molecular Formula: C27H16Cl3F6N3O2
• Molecular Weight: 634.79 g/mol
• Exact Mass: 633.02
• IUPAC Name: N-[5-[[(1R,3R)-3-[3,5-bis(trifluoromethyl)phenyl]-2,2-dichlorocyclopropanecarbonyl]amino]-2-chlorophenyl]-4-cyano-2-methylbenzamide
• SMILES: Cc1cc(C#N)ccc1C(=O)Nc1cc(NC(=O)[C@H]2[C@H](c3cc(C(F)(F)F)cc(C(F)(F)F)c3)C2(Cl)Cl)ccc1Cl
• InChI: InChI=1S/C27H16Cl3F6N3O2/c1-12-6-13(11-37)2-4-18(12)23(40)39-20-10-17(3-5-19(20)28)38-24(41)22-21(25(22,29)30)14-7-15(26(31,32)33)9-16(8-14)27(34,35)36/h2-10,21-22H,1H3,(H,38,41)(H,39,40)/t21-,22+/m0/s1
• InChIKey: SXDZXHRROVTXPD-FCHUYYIVSA-N
• XLogP: 8.34
• TPSA: 81.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.79
LogP ≤ 5	8.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[5-[[(1R,3R)-3-[3,5-bis(trifluoromethyl)phenyl]-2,2-dichlorocyclopropanecarbonyl]amino]-2-chlorophenyl]-4-cyano-2-methylbenzamide?

The IUPAC name of N-[5-[[(1R,3R)-3-[3,5-bis(trifluoromethyl)phenyl]-2,2-dichlorocyclopropanecarbonyl]amino]-2-chlorophenyl]-4-cyano-2-methylbenzamide (CID 165144803) is N-[5-[[(1R,3R)-3-[3,5-bis(trifluoromethyl)phenyl]-2,2-dichlorocyclopropanecarbonyl]amino]-2-chlorophenyl]-4-cyano-2-methylbenzamide.

What is the SMILES notation for N-[5-[[(1R,3R)-3-[3,5-bis(trifluoromethyl)phenyl]-2,2-dichlorocyclopropanecarbonyl]amino]-2-chlorophenyl]-4-cyano-2-methylbenzamide?

The canonical SMILES for N-[5-[[(1R,3R)-3-[3,5-bis(trifluoromethyl)phenyl]-2,2-dichlorocyclopropanecarbonyl]amino]-2-chlorophenyl]-4-cyano-2-methylbenzamide is Cc1cc(C#N)ccc1C(=O)Nc1cc(NC(=O)[C@H]2[C@H](c3cc(C(F)(F)F)cc(C(F)(F)F)c3)C2(Cl)Cl)ccc1Cl.

What is the InChIKey of N-[5-[[(1R,3R)-3-[3,5-bis(trifluoromethyl)phenyl]-2,2-dichlorocyclopropanecarbonyl]amino]-2-chlorophenyl]-4-cyano-2-methylbenzamide?

The InChIKey is SXDZXHRROVTXPD-FCHUYYIVSA-N. The full InChI is InChI=1S/C27H16Cl3F6N3O2/c1-12-6-13(11-37)2-4-18(12)23(40)39-20-10-17(3-5-19(20)28)38-24(41)22-21(25(22,29)30)14-7-15(26(31,32)33)9-16(8-14)27(34,35)36/h2-10,21-22H,1H3,(H,38,41)(H,39,40)/t21-,22+/m0/s1.

What are the key properties of N-[5-[[(1R,3R)-3-[3,5-bis(trifluoromethyl)phenyl]-2,2-dichlorocyclopropanecarbonyl]amino]-2-chlorophenyl]-4-cyano-2-methylbenzamide?

N-[5-[[(1R,3R)-3-[3,5-bis(trifluoromethyl)phenyl]-2,2-dichlorocyclopropanecarbonyl]amino]-2-chlorophenyl]-4-cyano-2-methylbenzamide has a molecular weight of 634.79 g/mol, XLogP of 8.34, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[(1R,3R)-3-[3,5-bis(trifluoromethyl)phenyl]-2,2-dichlorocyclopropanecarbonyl]amino]-2-chlorophenyl]-4-cyano-2-methylbenzamide is sourced from PubChem (CID 165144803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).