N-[2-fluoro-4-(trifluoromethyl)phenyl]-3-[4-(methylamino)phenyl]-5-[(3-methyloxetan-3-yl)methoxy]cyclohexane-1-carboxamide

C26H30F4N2O3 — CID 172617869

About N-[2-fluoro-4-(trifluoromethyl)phenyl]-3-[4-(methylamino)phenyl]-5-[(3-methyloxetan-3-yl)methoxy]cyclohexane-1-carboxamide

N-[2-fluoro-4-(trifluoromethyl)phenyl]-3-[4-(methylamino)phenyl]-5-[(3-methyloxetan-3-yl)methoxy]cyclohexane-1-carboxamide (PubChem CID 172617869) has the molecular formula C26H30F4N2O3 and a molecular weight of 494.53 g/mol. Its IUPAC name is N-[2-fluoro-4-(trifluoromethyl)phenyl]-3-[4-(methylamino)phenyl]-5-[(3-methyloxetan-3-yl)methoxy]cyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: N-[2-fluoro-4-(trifluoromethyl)phenyl]-3-[4-(methylamino)phenyl]-5-[(3-methyloxetan-3-yl)methoxy]cyclohexane-1-carboxamide
• PubChem CID: 172617869
• Molecular Formula: C26H30F4N2O3
• Molecular Weight: 494.53 g/mol
• Exact Mass: 494.22
• IUPAC Name: N-[2-fluoro-4-(trifluoromethyl)phenyl]-3-[4-(methylamino)phenyl]-5-[(3-methyloxetan-3-yl)methoxy]cyclohexane-1-carboxamide
• SMILES: CNc1ccc(C2CC(OCC3(C)COC3)CC(C(=O)Nc3ccc(C(F)(F)F)cc3F)C2)cc1
• InChI: InChI=1S/C26H30F4N2O3/c1-25(13-34-14-25)15-35-21-10-17(16-3-6-20(31-2)7-4-16)9-18(11-21)24(33)32-23-8-5-19(12-22(23)27)26(28,29)30/h3-8,12,17-18,21,31H,9-11,13-15H2,1-2H3,(H,32,33)
• InChIKey: YOMZLOIFEQSESO-UHFFFAOYSA-N
• XLogP: 5.83
• TPSA: 59.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.53
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[2-fluoro-4-(trifluoromethyl)phenyl]-3-[4-(methylamino)phenyl]-5-[(3-methyloxetan-3-yl)methoxy]cyclohexane-1-carboxamide?

The IUPAC name of N-[2-fluoro-4-(trifluoromethyl)phenyl]-3-[4-(methylamino)phenyl]-5-[(3-methyloxetan-3-yl)methoxy]cyclohexane-1-carboxamide (CID 172617869) is N-[2-fluoro-4-(trifluoromethyl)phenyl]-3-[4-(methylamino)phenyl]-5-[(3-methyloxetan-3-yl)methoxy]cyclohexane-1-carboxamide.

What is the SMILES notation for N-[2-fluoro-4-(trifluoromethyl)phenyl]-3-[4-(methylamino)phenyl]-5-[(3-methyloxetan-3-yl)methoxy]cyclohexane-1-carboxamide?

The canonical SMILES for N-[2-fluoro-4-(trifluoromethyl)phenyl]-3-[4-(methylamino)phenyl]-5-[(3-methyloxetan-3-yl)methoxy]cyclohexane-1-carboxamide is CNc1ccc(C2CC(OCC3(C)COC3)CC(C(=O)Nc3ccc(C(F)(F)F)cc3F)C2)cc1.

What is the InChIKey of N-[2-fluoro-4-(trifluoromethyl)phenyl]-3-[4-(methylamino)phenyl]-5-[(3-methyloxetan-3-yl)methoxy]cyclohexane-1-carboxamide?

The InChIKey is YOMZLOIFEQSESO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30F4N2O3/c1-25(13-34-14-25)15-35-21-10-17(16-3-6-20(31-2)7-4-16)9-18(11-21)24(33)32-23-8-5-19(12-22(23)27)26(28,29)30/h3-8,12,17-18,21,31H,9-11,13-15H2,1-2H3,(H,32,33).

What are the key properties of N-[2-fluoro-4-(trifluoromethyl)phenyl]-3-[4-(methylamino)phenyl]-5-[(3-methyloxetan-3-yl)methoxy]cyclohexane-1-carboxamide?

N-[2-fluoro-4-(trifluoromethyl)phenyl]-3-[4-(methylamino)phenyl]-5-[(3-methyloxetan-3-yl)methoxy]cyclohexane-1-carboxamide has a molecular weight of 494.53 g/mol, XLogP of 5.83, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-fluoro-4-(trifluoromethyl)phenyl]-3-[4-(methylamino)phenyl]-5-[(3-methyloxetan-3-yl)methoxy]cyclohexane-1-carboxamide is sourced from PubChem (CID 172617869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).