N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[11-[1-(3-methyloxetane-3-carbonyl)-3,6-dihydro-2H-pyridin-4-yl]-2-oxospiro[5-oxa-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-4,4'-piperidine]-8-yl]acetamide

C30H31ClF3N7O5 — CID 177162466

About N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[11-[1-(3-methyloxetane-3-carbonyl)-3,6-dihydro-2H-pyridin-4-yl]-2-oxospiro[5-oxa-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-4,4'-piperidine]-8-yl]acetamide

N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[11-[1-(3-methyloxetane-3-carbonyl)-3,6-dihydro-2H-pyridin-4-yl]-2-oxospiro[5-oxa-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-4,4'-piperidine]-8-yl]acetamide (PubChem CID 177162466) has the molecular formula C30H31ClF3N7O5 and a molecular weight of 662.07 g/mol. Its IUPAC name is N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[11-[1-(3-methyloxetane-3-carbonyl)-3,6-dihydro-2H-pyridin-4-yl]-2-oxospiro[5-oxa-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-4,4'-piperidine]-8-yl]acetamide.

Molecular Properties

• Compound Name: N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[11-[1-(3-methyloxetane-3-carbonyl)-3,6-dihydro-2H-pyridin-4-yl]-2-oxospiro[5-oxa-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-4,4'-piperidine]-8-yl]acetamide
• PubChem CID: 177162466
• Molecular Formula: C30H31ClF3N7O5
• Molecular Weight: 662.07 g/mol
• Exact Mass: 661.20
• IUPAC Name: N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[11-[1-(3-methyloxetane-3-carbonyl)-3,6-dihydro-2H-pyridin-4-yl]-2-oxospiro[5-oxa-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-4,4'-piperidine]-8-yl]acetamide
• SMILES: CC1(C(=O)N2CC=C(c3nc4n(CC(=O)Nc5ccc(C(F)(F)F)cc5Cl)c5c(c(=O)n4n3)C3(CCNCC3)OC5)CC2)COC1
• InChI: InChI=1S/C30H31ClF3N7O5/c1-28(15-45-16-28)26(44)39-10-4-17(5-11-39)24-37-27-40(13-22(42)36-20-3-2-18(12-19(20)31)30(32,33)34)21-14-46-29(6-8-35-9-7-29)23(21)25(43)41(27)38-24/h2-4,12,35H,5-11,13-16H2,1H3,(H,36,42)
• InChIKey: ASLVASBJHCTJJX-UHFFFAOYSA-N
• XLogP: 2.96
• TPSA: 132.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	662.07
LogP ≤ 5	2.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[11-[1-(3-methyloxetane-3-carbonyl)-3,6-dihydro-2H-pyridin-4-yl]-2-oxospiro[5-oxa-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-4,4'-piperidine]-8-yl]acetamide?

The IUPAC name of N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[11-[1-(3-methyloxetane-3-carbonyl)-3,6-dihydro-2H-pyridin-4-yl]-2-oxospiro[5-oxa-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-4,4'-piperidine]-8-yl]acetamide (CID 177162466) is N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[11-[1-(3-methyloxetane-3-carbonyl)-3,6-dihydro-2H-pyridin-4-yl]-2-oxospiro[5-oxa-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-4,4'-piperidine]-8-yl]acetamide.

What is the SMILES notation for N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[11-[1-(3-methyloxetane-3-carbonyl)-3,6-dihydro-2H-pyridin-4-yl]-2-oxospiro[5-oxa-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-4,4'-piperidine]-8-yl]acetamide?

The canonical SMILES for N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[11-[1-(3-methyloxetane-3-carbonyl)-3,6-dihydro-2H-pyridin-4-yl]-2-oxospiro[5-oxa-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-4,4'-piperidine]-8-yl]acetamide is CC1(C(=O)N2CC=C(c3nc4n(CC(=O)Nc5ccc(C(F)(F)F)cc5Cl)c5c(c(=O)n4n3)C3(CCNCC3)OC5)CC2)COC1.

What is the InChIKey of N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[11-[1-(3-methyloxetane-3-carbonyl)-3,6-dihydro-2H-pyridin-4-yl]-2-oxospiro[5-oxa-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-4,4'-piperidine]-8-yl]acetamide?

The InChIKey is ASLVASBJHCTJJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31ClF3N7O5/c1-28(15-45-16-28)26(44)39-10-4-17(5-11-39)24-37-27-40(13-22(42)36-20-3-2-18(12-19(20)31)30(32,33)34)21-14-46-29(6-8-35-9-7-29)23(21)25(43)41(27)38-24/h2-4,12,35H,5-11,13-16H2,1H3,(H,36,42).

What are the key properties of N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[11-[1-(3-methyloxetane-3-carbonyl)-3,6-dihydro-2H-pyridin-4-yl]-2-oxospiro[5-oxa-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-4,4'-piperidine]-8-yl]acetamide?

N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[11-[1-(3-methyloxetane-3-carbonyl)-3,6-dihydro-2H-pyridin-4-yl]-2-oxospiro[5-oxa-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-4,4'-piperidine]-8-yl]acetamide has a molecular weight of 662.07 g/mol, XLogP of 2.96, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[11-[1-(3-methyloxetane-3-carbonyl)-3,6-dihydro-2H-pyridin-4-yl]-2-oxospiro[5-oxa-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-4,4'-piperidine]-8-yl]acetamide is sourced from PubChem (CID 177162466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).