2-[1-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]-3-[(1R,3'R)-3'-methylspiro[indene-1,4'-piperidine]-1'-yl]cyclopentyl]cyclopropane-1-carboxylic acid

C32H34F4N2O3 — CID 59050040

About 2-[1-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]-3-[(1R,3'R)-3'-methylspiro[indene-1,4'-piperidine]-1'-yl]cyclopentyl]cyclopropane-1-carboxylic acid

2-[1-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]-3-[(1R,3'R)-3'-methylspiro[indene-1,4'-piperidine]-1'-yl]cyclopentyl]cyclopropane-1-carboxylic acid (PubChem CID 59050040) has the molecular formula C32H34F4N2O3 and a molecular weight of 570.63 g/mol. Its IUPAC name is 2-[1-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]-3-[(1R,3'R)-3'-methylspiro[indene-1,4'-piperidine]-1'-yl]cyclopentyl]cyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: 2-[1-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]-3-[(1R,3'R)-3'-methylspiro[indene-1,4'-piperidine]-1'-yl]cyclopentyl]cyclopropane-1-carboxylic acid
• PubChem CID: 59050040
• Molecular Formula: C32H34F4N2O3
• Molecular Weight: 570.63 g/mol
• Exact Mass: 570.25
• IUPAC Name: 2-[1-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]-3-[(1R,3'R)-3'-methylspiro[indene-1,4'-piperidine]-1'-yl]cyclopentyl]cyclopropane-1-carboxylic acid
• SMILES: C[C@H]1CN(C2CCC(C(=O)NCc3cc(F)cc(C(F)(F)F)c3)(C3CC3C(=O)O)C2)CC[C@@]12C=Cc1ccccc12
• InChI: InChI=1S/C32H34F4N2O3/c1-19-18-38(11-10-30(19)8-6-21-4-2-3-5-26(21)30)24-7-9-31(16-24,27-15-25(27)28(39)40)29(41)37-17-20-12-22(32(34,35)36)14-23(33)13-20/h2-6,8,12-14,19,24-25,27H,7,9-11,15-18H2,1H3,(H,37,41)(H,39,40)/t19-,24?,25?,27?,30-,31?/m0/s1
• InChIKey: DQJZNNDHBHKTHM-GCKUSDASSA-N
• XLogP: 6.03
• TPSA: 69.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.63
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]-3-[(1R,3'R)-3'-methylspiro[indene-1,4'-piperidine]-1'-yl]cyclopentyl]cyclopropane-1-carboxylic acid?

The IUPAC name of 2-[1-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]-3-[(1R,3'R)-3'-methylspiro[indene-1,4'-piperidine]-1'-yl]cyclopentyl]cyclopropane-1-carboxylic acid (CID 59050040) is 2-[1-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]-3-[(1R,3'R)-3'-methylspiro[indene-1,4'-piperidine]-1'-yl]cyclopentyl]cyclopropane-1-carboxylic acid.

What is the SMILES notation for 2-[1-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]-3-[(1R,3'R)-3'-methylspiro[indene-1,4'-piperidine]-1'-yl]cyclopentyl]cyclopropane-1-carboxylic acid?

The canonical SMILES for 2-[1-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]-3-[(1R,3'R)-3'-methylspiro[indene-1,4'-piperidine]-1'-yl]cyclopentyl]cyclopropane-1-carboxylic acid is C[C@H]1CN(C2CCC(C(=O)NCc3cc(F)cc(C(F)(F)F)c3)(C3CC3C(=O)O)C2)CC[C@@]12C=Cc1ccccc12.

What is the InChIKey of 2-[1-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]-3-[(1R,3'R)-3'-methylspiro[indene-1,4'-piperidine]-1'-yl]cyclopentyl]cyclopropane-1-carboxylic acid?

The InChIKey is DQJZNNDHBHKTHM-GCKUSDASSA-N. The full InChI is InChI=1S/C32H34F4N2O3/c1-19-18-38(11-10-30(19)8-6-21-4-2-3-5-26(21)30)24-7-9-31(16-24,27-15-25(27)28(39)40)29(41)37-17-20-12-22(32(34,35)36)14-23(33)13-20/h2-6,8,12-14,19,24-25,27H,7,9-11,15-18H2,1H3,(H,37,41)(H,39,40)/t19-,24?,25?,27?,30-,31?/m0/s1.

What are the key properties of 2-[1-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]-3-[(1R,3'R)-3'-methylspiro[indene-1,4'-piperidine]-1'-yl]cyclopentyl]cyclopropane-1-carboxylic acid?

2-[1-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]-3-[(1R,3'R)-3'-methylspiro[indene-1,4'-piperidine]-1'-yl]cyclopentyl]cyclopropane-1-carboxylic acid has a molecular weight of 570.63 g/mol, XLogP of 6.03, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]-3-[(1R,3'R)-3'-methylspiro[indene-1,4'-piperidine]-1'-yl]cyclopentyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 59050040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).