[12-[(3R,4S)-4-ethyl-1-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-3-yl]-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl]methyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate

C32H33F3N6O4 — CID 171731093

IUPAC[12-[(3R,4S)-4-ethyl-1-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-3-yl]-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl]methyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate
SMILESCC[C@@H]1CN(C(=O)NCC(F)(F)F)C[C@@H]1c1cnc2cnc3c(ccn3COC(=O)[C@@H](C)c3ccc4cc(OC)ccc4c3)n12
InChIInChI=1S/C32H33F3N6O4/c1-4-20-15-40(31(43)38-17-32(33,34)35)16-25(20)27-13-36-28-14-37-29-26(41(27)28)9-10-39(29)18-45-30(42)19(2)21-5-6-23-12-24(44-3)8-7-22(23)11-21/h5-14,19-20,25H,4,15-18H2,1-3H3,(H,38,43)/t19-,20+,25-/m0/s1
InChIKeyKLFBVDZDDIGZQG-DFIYOIEZSA-N
MW622.65 g/mol
LogP5.85
Rot. Bonds8

About [12-[(3R,4S)-4-ethyl-1-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-3-yl]-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl]methyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate

[12-[(3R,4S)-4-ethyl-1-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-3-yl]-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl]methyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate (PubChem CID 171731093) has the molecular formula C32H33F3N6O4 and a molecular weight of 622.65 g/mol. Its IUPAC name is [12-[(3R,4S)-4-ethyl-1-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-3-yl]-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl]methyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate.

Molecular Properties

Compound Name[12-[(3R,4S)-4-ethyl-1-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-3-yl]-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl]methyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate
PubChem CID171731093
Molecular FormulaC32H33F3N6O4
Molecular Weight622.65 g/mol
Exact Mass622.25
IUPAC Name[12-[(3R,4S)-4-ethyl-1-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-3-yl]-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl]methyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate
SMILESCC[C@@H]1CN(C(=O)NCC(F)(F)F)C[C@@H]1c1cnc2cnc3c(ccn3COC(=O)[C@@H](C)c3ccc4cc(OC)ccc4c3)n12
InChIInChI=1S/C32H33F3N6O4/c1-4-20-15-40(31(43)38-17-32(33,34)35)16-25(20)27-13-36-28-14-37-29-26(41(27)28)9-10-39(29)18-45-30(42)19(2)21-5-6-23-12-24(44-3)8-7-22(23)11-21/h5-14,19-20,25H,4,15-18H2,1-3H3,(H,38,43)/t19-,20+,25-/m0/s1
InChIKeyKLFBVDZDDIGZQG-DFIYOIEZSA-N
XLogP5.85
TPSA102.99 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.65
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [12-[(3R,4S)-4-ethyl-1-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-3-yl]-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl]methyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [12-[(3R,4S)-4-ethyl-1-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-3-yl]-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl]methyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate?
The IUPAC name of [12-[(3R,4S)-4-ethyl-1-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-3-yl]-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl]methyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate (CID 171731093) is [12-[(3R,4S)-4-ethyl-1-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-3-yl]-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl]methyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate.
What is the SMILES notation for [12-[(3R,4S)-4-ethyl-1-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-3-yl]-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl]methyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate?
The canonical SMILES for [12-[(3R,4S)-4-ethyl-1-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-3-yl]-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl]methyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate is CC[C@@H]1CN(C(=O)NCC(F)(F)F)C[C@@H]1c1cnc2cnc3c(ccn3COC(=O)[C@@H](C)c3ccc4cc(OC)ccc4c3)n12.
What is the InChIKey of [12-[(3R,4S)-4-ethyl-1-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-3-yl]-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl]methyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate?
The InChIKey is KLFBVDZDDIGZQG-DFIYOIEZSA-N. The full InChI is InChI=1S/C32H33F3N6O4/c1-4-20-15-40(31(43)38-17-32(33,34)35)16-25(20)27-13-36-28-14-37-29-26(41(27)28)9-10-39(29)18-45-30(42)19(2)21-5-6-23-12-24(44-3)8-7-22(23)11-21/h5-14,19-20,25H,4,15-18H2,1-3H3,(H,38,43)/t19-,20+,25-/m0/s1.
What are the key properties of [12-[(3R,4S)-4-ethyl-1-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-3-yl]-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl]methyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate?
[12-[(3R,4S)-4-ethyl-1-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-3-yl]-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl]methyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate has a molecular weight of 622.65 g/mol, XLogP of 5.85, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [12-[(3R,4S)-4-ethyl-1-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-3-yl]-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl]methyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate is sourced from PubChem (CID 171731093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).