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]acetic acid

C25H25F3N4O4S — CID 123913864

IUPAC2-[(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]acetic acid
SMILESCC[C@@H]1C[C@@H](CC(=O)O)C[C@@H]1c1nc(C(F)(F)F)c2cnc3c(ccn3S(=O)(=O)c3ccc(C)cc3)n12
InChIInChI=1S/C25H25F3N4O4S/c1-3-16-10-15(12-21(33)34)11-18(16)23-30-22(25(26,27)28)20-13-29-24-19(32(20)23)8-9-31(24)37(35,36)17-6-4-14(2)5-7-17/h4-9,13,15-16,18H,3,10-12H2,1-2H3,(H,33,34)/t15-,16-,18+/m1/s1
InChIKeyZEXJYIHDWITRMS-NUJGCVRESA-N
MW534.56 g/mol
LogP5.24
Rot. Bonds6

About 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]acetic acid

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]acetic acid (PubChem CID 123913864) has the molecular formula C25H25F3N4O4S and a molecular weight of 534.56 g/mol. Its IUPAC name is 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]acetic acid.

Molecular Properties

Compound Name2-[(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]acetic acid
PubChem CID123913864
Molecular FormulaC25H25F3N4O4S
Molecular Weight534.56 g/mol
Exact Mass534.15
IUPAC Name2-[(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]acetic acid
SMILESCC[C@@H]1C[C@@H](CC(=O)O)C[C@@H]1c1nc(C(F)(F)F)c2cnc3c(ccn3S(=O)(=O)c3ccc(C)cc3)n12
InChIInChI=1S/C25H25F3N4O4S/c1-3-16-10-15(12-21(33)34)11-18(16)23-30-22(25(26,27)28)20-13-29-24-19(32(20)23)8-9-31(24)37(35,36)17-6-4-14(2)5-7-17/h4-9,13,15-16,18H,3,10-12H2,1-2H3,(H,33,34)/t15-,16-,18+/m1/s1
InChIKeyZEXJYIHDWITRMS-NUJGCVRESA-N
XLogP5.24
TPSA106.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.56
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 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]acetic acid with MolForge

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Related Compounds

ethyl 2-[(3R,4S)-3-ethyl-4-[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 129131185
N-[(1S,3R,4S)-3-ethyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]-4,4-difluoropiperidine-1-sulfonamide
CID 67998553
3-[12-cyclohexyl-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]prop-2-enoic acid
CID 67216831
3-[[(1S,3R)-3-ethyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]methyl]-4-methoxycyclobut-3-ene-1,2-dione;3-[[(1S,3R)-3-ethyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]methyl]-4-(3,3,3-trifluoropropylamino)cyclobut-3-ene-1,2-dione;3,3,3-trifluoropropan-1-amine
CID 161451969
ethyl 3-[12-cyclohexyl-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]prop-2-enoate
CID 76772228
N-[(1S,3R,4S)-3-ethyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]-3-phenylpropane-1-sulfonamide
CID 67998761
3-(cyclopropylmethylamino)-4-[[(1S,3R,4S)-3-ethyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]amino]cyclobut-3-ene-1,2-dione
CID 88546601
[3-ethyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl] (4-nitrophenyl) carbonate
CID 122451818
3-cyano-N-[(1S,3R,4S)-3-ethyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]propane-1-sulfonamide
CID 67998112
4,4,4-trifluoro-1-[(3S,4R)-3-iodo-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidin-1-yl]butan-1-one
CID 89452997
2-[4-[12-methyl-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]phenyl]propan-2-ol
CID 67362516
tert-butyl N-[3-ethyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]carbamate;tert-butyl N-[3-ethyl-4-[[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]amino]carbamoyl]cyclopentyl]carbamate
CID 161450966

Frequently Asked Questions

What is the IUPAC name of 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]acetic acid?
The IUPAC name of 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]acetic acid (CID 123913864) is 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]acetic acid.
What is the SMILES notation for 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]acetic acid?
The canonical SMILES for 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]acetic acid is CC[C@@H]1C[C@@H](CC(=O)O)C[C@@H]1c1nc(C(F)(F)F)c2cnc3c(ccn3S(=O)(=O)c3ccc(C)cc3)n12.
What is the InChIKey of 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]acetic acid?
The InChIKey is ZEXJYIHDWITRMS-NUJGCVRESA-N. The full InChI is InChI=1S/C25H25F3N4O4S/c1-3-16-10-15(12-21(33)34)11-18(16)23-30-22(25(26,27)28)20-13-29-24-19(32(20)23)8-9-31(24)37(35,36)17-6-4-14(2)5-7-17/h4-9,13,15-16,18H,3,10-12H2,1-2H3,(H,33,34)/t15-,16-,18+/m1/s1.
What are the key properties of 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]acetic acid?
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]acetic acid has a molecular weight of 534.56 g/mol, XLogP of 5.24, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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]acetic acid is sourced from PubChem (CID 123913864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).