4-[2-cyano-5-[[(2R,5S)-2,5-dimethyl-4-[(1-methylcyclobutyl)methylcarbamoyl]-1-(3,3,3-trifluoropropyl)pyrrolidin-3-yl]carbamoyl]-4-methoxyphenoxy]-1-methylcyclohexane-1-carboxylic acid

C33H45F3N4O6 — CID 174072797

About 4-[2-cyano-5-[[(2R,5S)-2,5-dimethyl-4-[(1-methylcyclobutyl)methylcarbamoyl]-1-(3,3,3-trifluoropropyl)pyrrolidin-3-yl]carbamoyl]-4-methoxyphenoxy]-1-methylcyclohexane-1-carboxylic acid

4-[2-cyano-5-[[(2R,5S)-2,5-dimethyl-4-[(1-methylcyclobutyl)methylcarbamoyl]-1-(3,3,3-trifluoropropyl)pyrrolidin-3-yl]carbamoyl]-4-methoxyphenoxy]-1-methylcyclohexane-1-carboxylic acid (PubChem CID 174072797) has the molecular formula C33H45F3N4O6 and a molecular weight of 650.74 g/mol. Its IUPAC name is 4-[2-cyano-5-[[(2R,5S)-2,5-dimethyl-4-[(1-methylcyclobutyl)methylcarbamoyl]-1-(3,3,3-trifluoropropyl)pyrrolidin-3-yl]carbamoyl]-4-methoxyphenoxy]-1-methylcyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[2-cyano-5-[[(2R,5S)-2,5-dimethyl-4-[(1-methylcyclobutyl)methylcarbamoyl]-1-(3,3,3-trifluoropropyl)pyrrolidin-3-yl]carbamoyl]-4-methoxyphenoxy]-1-methylcyclohexane-1-carboxylic acid
• PubChem CID: 174072797
• Molecular Formula: C33H45F3N4O6
• Molecular Weight: 650.74 g/mol
• Exact Mass: 650.33
• IUPAC Name: 4-[2-cyano-5-[[(2R,5S)-2,5-dimethyl-4-[(1-methylcyclobutyl)methylcarbamoyl]-1-(3,3,3-trifluoropropyl)pyrrolidin-3-yl]carbamoyl]-4-methoxyphenoxy]-1-methylcyclohexane-1-carboxylic acid
• SMILES: COc1cc(C#N)c(OC2CCC(C)(C(=O)O)CC2)cc1C(=O)NC1C(C(=O)NCC2(C)CCC2)[C@H](C)N(CCC(F)(F)F)[C@@H]1C
• InChI: InChI=1S/C33H45F3N4O6/c1-19-26(29(42)38-18-31(3)9-6-10-31)27(20(2)40(19)14-13-33(34,35)36)39-28(41)23-16-24(21(17-37)15-25(23)45-5)46-22-7-11-32(4,12-8-22)30(43)44/h15-16,19-20,22,26-27H,6-14,18H2,1-5H3,(H,38,42)(H,39,41)(H,43,44)/t19-,20+,22?,26?,27?,32?/m0/s1
• InChIKey: OPFQWTWWNZHRNS-FWJFTRANSA-N
• XLogP: 5.05
• TPSA: 140.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.74
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[2-cyano-5-[[(2R,5S)-2,5-dimethyl-4-[(1-methylcyclobutyl)methylcarbamoyl]-1-(3,3,3-trifluoropropyl)pyrrolidin-3-yl]carbamoyl]-4-methoxyphenoxy]-1-methylcyclohexane-1-carboxylic acid?

The IUPAC name of 4-[2-cyano-5-[[(2R,5S)-2,5-dimethyl-4-[(1-methylcyclobutyl)methylcarbamoyl]-1-(3,3,3-trifluoropropyl)pyrrolidin-3-yl]carbamoyl]-4-methoxyphenoxy]-1-methylcyclohexane-1-carboxylic acid (CID 174072797) is 4-[2-cyano-5-[[(2R,5S)-2,5-dimethyl-4-[(1-methylcyclobutyl)methylcarbamoyl]-1-(3,3,3-trifluoropropyl)pyrrolidin-3-yl]carbamoyl]-4-methoxyphenoxy]-1-methylcyclohexane-1-carboxylic acid.

What is the SMILES notation for 4-[2-cyano-5-[[(2R,5S)-2,5-dimethyl-4-[(1-methylcyclobutyl)methylcarbamoyl]-1-(3,3,3-trifluoropropyl)pyrrolidin-3-yl]carbamoyl]-4-methoxyphenoxy]-1-methylcyclohexane-1-carboxylic acid?

The canonical SMILES for 4-[2-cyano-5-[[(2R,5S)-2,5-dimethyl-4-[(1-methylcyclobutyl)methylcarbamoyl]-1-(3,3,3-trifluoropropyl)pyrrolidin-3-yl]carbamoyl]-4-methoxyphenoxy]-1-methylcyclohexane-1-carboxylic acid is COc1cc(C#N)c(OC2CCC(C)(C(=O)O)CC2)cc1C(=O)NC1C(C(=O)NCC2(C)CCC2)[C@H](C)N(CCC(F)(F)F)[C@@H]1C.

What is the InChIKey of 4-[2-cyano-5-[[(2R,5S)-2,5-dimethyl-4-[(1-methylcyclobutyl)methylcarbamoyl]-1-(3,3,3-trifluoropropyl)pyrrolidin-3-yl]carbamoyl]-4-methoxyphenoxy]-1-methylcyclohexane-1-carboxylic acid?

The InChIKey is OPFQWTWWNZHRNS-FWJFTRANSA-N. The full InChI is InChI=1S/C33H45F3N4O6/c1-19-26(29(42)38-18-31(3)9-6-10-31)27(20(2)40(19)14-13-33(34,35)36)39-28(41)23-16-24(21(17-37)15-25(23)45-5)46-22-7-11-32(4,12-8-22)30(43)44/h15-16,19-20,22,26-27H,6-14,18H2,1-5H3,(H,38,42)(H,39,41)(H,43,44)/t19-,20+,22?,26?,27?,32?/m0/s1.

What are the key properties of 4-[2-cyano-5-[[(2R,5S)-2,5-dimethyl-4-[(1-methylcyclobutyl)methylcarbamoyl]-1-(3,3,3-trifluoropropyl)pyrrolidin-3-yl]carbamoyl]-4-methoxyphenoxy]-1-methylcyclohexane-1-carboxylic acid?

4-[2-cyano-5-[[(2R,5S)-2,5-dimethyl-4-[(1-methylcyclobutyl)methylcarbamoyl]-1-(3,3,3-trifluoropropyl)pyrrolidin-3-yl]carbamoyl]-4-methoxyphenoxy]-1-methylcyclohexane-1-carboxylic acid has a molecular weight of 650.74 g/mol, XLogP of 5.05, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-cyano-5-[[(2R,5S)-2,5-dimethyl-4-[(1-methylcyclobutyl)methylcarbamoyl]-1-(3,3,3-trifluoropropyl)pyrrolidin-3-yl]carbamoyl]-4-methoxyphenoxy]-1-methylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 174072797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).