ethyl 2-[(1R,3R,4S)-3-ethyl-4-[5-(4-methylphenyl)sulfonyl-10-(trifluoromethyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]acetate

C27H29F3N4O4S — CID 67998056

IUPACethyl 2-[(1R,3R,4S)-3-ethyl-4-[5-(4-methylphenyl)sulfonyl-10-(trifluoromethyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]acetate
SMILESCCOC(=O)C[C@@H]1C[C@@H](CC)[C@@H](c2nc(C(F)(F)F)c3cnc4c(ccn4S(=O)(=O)c4ccc(C)cc4)n23)C1
InChIInChI=1S/C27H29F3N4O4S/c1-4-18-12-17(14-23(35)38-5-2)13-20(18)25-32-24(27(28,29)30)22-15-31-26-21(34(22)25)10-11-33(26)39(36,37)19-8-6-16(3)7-9-19/h6-11,15,17-18,20H,4-5,12-14H2,1-3H3/t17-,18-,20+/m1/s1
InChIKeyFTIWJLOWQRKGID-GGPKGHCWSA-N
MW562.61 g/mol
LogP5.72
Rot. Bonds7

About ethyl 2-[(1R,3R,4S)-3-ethyl-4-[5-(4-methylphenyl)sulfonyl-10-(trifluoromethyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]acetate

ethyl 2-[(1R,3R,4S)-3-ethyl-4-[5-(4-methylphenyl)sulfonyl-10-(trifluoromethyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]acetate (PubChem CID 67998056) has the molecular formula C27H29F3N4O4S and a molecular weight of 562.61 g/mol. Its IUPAC name is ethyl 2-[(1R,3R,4S)-3-ethyl-4-[5-(4-methylphenyl)sulfonyl-10-(trifluoromethyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]acetate.

Molecular Properties

Compound Nameethyl 2-[(1R,3R,4S)-3-ethyl-4-[5-(4-methylphenyl)sulfonyl-10-(trifluoromethyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]acetate
PubChem CID67998056
Molecular FormulaC27H29F3N4O4S
Molecular Weight562.61 g/mol
Exact Mass562.19
IUPAC Nameethyl 2-[(1R,3R,4S)-3-ethyl-4-[5-(4-methylphenyl)sulfonyl-10-(trifluoromethyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]acetate
SMILESCCOC(=O)C[C@@H]1C[C@@H](CC)[C@@H](c2nc(C(F)(F)F)c3cnc4c(ccn4S(=O)(=O)c4ccc(C)cc4)n23)C1
InChIInChI=1S/C27H29F3N4O4S/c1-4-18-12-17(14-23(35)38-5-2)13-20(18)25-32-24(27(28,29)30)22-15-31-26-21(34(22)25)10-11-33(26)39(36,37)19-8-6-16(3)7-9-19/h6-11,15,17-18,20H,4-5,12-14H2,1-3H3/t17-,18-,20+/m1/s1
InChIKeyFTIWJLOWQRKGID-GGPKGHCWSA-N
XLogP5.72
TPSA95.56 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.61
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl 2-[(1R,3R,4S)-3-ethyl-4-[5-(4-methylphenyl)sulfonyl-10-(trifluoromethyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1R,3R,4S)-3-ethyl-4-[5-(4-methylphenyl)sulfonyl-10-(trifluoromethyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]acetate?
The IUPAC name of ethyl 2-[(1R,3R,4S)-3-ethyl-4-[5-(4-methylphenyl)sulfonyl-10-(trifluoromethyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]acetate (CID 67998056) is ethyl 2-[(1R,3R,4S)-3-ethyl-4-[5-(4-methylphenyl)sulfonyl-10-(trifluoromethyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]acetate.
What is the SMILES notation for ethyl 2-[(1R,3R,4S)-3-ethyl-4-[5-(4-methylphenyl)sulfonyl-10-(trifluoromethyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]acetate?
The canonical SMILES for ethyl 2-[(1R,3R,4S)-3-ethyl-4-[5-(4-methylphenyl)sulfonyl-10-(trifluoromethyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]acetate is CCOC(=O)C[C@@H]1C[C@@H](CC)[C@@H](c2nc(C(F)(F)F)c3cnc4c(ccn4S(=O)(=O)c4ccc(C)cc4)n23)C1.
What is the InChIKey of ethyl 2-[(1R,3R,4S)-3-ethyl-4-[5-(4-methylphenyl)sulfonyl-10-(trifluoromethyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]acetate?
The InChIKey is FTIWJLOWQRKGID-GGPKGHCWSA-N. The full InChI is InChI=1S/C27H29F3N4O4S/c1-4-18-12-17(14-23(35)38-5-2)13-20(18)25-32-24(27(28,29)30)22-15-31-26-21(34(22)25)10-11-33(26)39(36,37)19-8-6-16(3)7-9-19/h6-11,15,17-18,20H,4-5,12-14H2,1-3H3/t17-,18-,20+/m1/s1.
What are the key properties of ethyl 2-[(1R,3R,4S)-3-ethyl-4-[5-(4-methylphenyl)sulfonyl-10-(trifluoromethyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]acetate?
ethyl 2-[(1R,3R,4S)-3-ethyl-4-[5-(4-methylphenyl)sulfonyl-10-(trifluoromethyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]acetate has a molecular weight of 562.61 g/mol, XLogP of 5.72, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1R,3R,4S)-3-ethyl-4-[5-(4-methylphenyl)sulfonyl-10-(trifluoromethyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]acetate is sourced from PubChem (CID 67998056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).