4-[[(3R,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalene-3-carbonyl]amino]cyclohexane-1-carboxylic acid

C30H32F5NO5S — CID 134488359

IUPAC4-[[(3R,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalene-3-carbonyl]amino]cyclohexane-1-carboxylic acid
SMILESCC(F)(c1ccc2c(c1)CC[C@H]1[C@H](C(=O)NC3CCC(C(=O)O)CC3)CC[C@@]21S(=O)(=O)c1ccc(F)cc1)C(F)(F)F
InChIInChI=1S/C30H32F5NO5S/c1-28(32,30(33,34)35)19-5-13-24-18(16-19)4-12-25-23(26(37)36-21-8-2-17(3-9-21)27(38)39)14-15-29(24,25)42(40,41)22-10-6-20(31)7-11-22/h5-7,10-11,13,16-17,21,23,25H,2-4,8-9,12,14-15H2,1H3,(H,36,37)(H,38,39)/t17?,21?,23-,25+,28?,29-/m1/s1
InChIKeyJWNFPNCIBQJLIX-ZBXDSZIMSA-N
MW613.65 g/mol
LogP5.97
Rot. Bonds6

About 4-[[(3R,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalene-3-carbonyl]amino]cyclohexane-1-carboxylic acid

4-[[(3R,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalene-3-carbonyl]amino]cyclohexane-1-carboxylic acid (PubChem CID 134488359) has the molecular formula C30H32F5NO5S and a molecular weight of 613.65 g/mol. Its IUPAC name is 4-[[(3R,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalene-3-carbonyl]amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[(3R,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalene-3-carbonyl]amino]cyclohexane-1-carboxylic acid
PubChem CID134488359
Molecular FormulaC30H32F5NO5S
Molecular Weight613.65 g/mol
Exact Mass613.19
IUPAC Name4-[[(3R,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalene-3-carbonyl]amino]cyclohexane-1-carboxylic acid
SMILESCC(F)(c1ccc2c(c1)CC[C@H]1[C@H](C(=O)NC3CCC(C(=O)O)CC3)CC[C@@]21S(=O)(=O)c1ccc(F)cc1)C(F)(F)F
InChIInChI=1S/C30H32F5NO5S/c1-28(32,30(33,34)35)19-5-13-24-18(16-19)4-12-25-23(26(37)36-21-8-2-17(3-9-21)27(38)39)14-15-29(24,25)42(40,41)22-10-6-20(31)7-11-22/h5-7,10-11,13,16-17,21,23,25H,2-4,8-9,12,14-15H2,1H3,(H,36,37)(H,38,39)/t17?,21?,23-,25+,28?,29-/m1/s1
InChIKeyJWNFPNCIBQJLIX-ZBXDSZIMSA-N
XLogP5.97
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.65
LogP ≤ 55.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[[(3R,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalene-3-carbonyl]amino]cyclohexane-1-carboxylic acid with MolForge

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Related Compounds

3-[[[(3R,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalene-3-carbonyl]amino]methyl]cyclobutane-1-carboxylic acid
CID 134488347
(3R,3aS,9bS)-N-(1,1-dioxothiolan-3-yl)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalene-3-carboxamide
CID 134488279
(3R,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-N-[(1S,2S)-2-hydroxycyclopentyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalene-3-carboxamide
CID 134488323
(3R,3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-N-(pyridin-4-ylmethyl)-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalene-3-carboxamide
CID 134488274
4-[2-[(3S,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalen-3-yl]acetyl]-4-fluorocyclohexane-1-carboxylic acid
CID 146912535
(3R,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-N-[3-(methanesulfonamido)cyclobutyl]-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalene-3-carboxamide
CID 134491533
3-[(3R,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalen-3-yl]-N-methylpropanamide
CID 158820602
4-[(3R,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalene-3-carbonyl]-1-methylpiperazin-2-one
CID 134488308
2-[(3S,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalen-3-yl]-1-(1-acetylpiperidin-4-yl)ethanone
CID 158838260
3-[(4S)-4-[2-[(3S,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalen-3-yl]acetyl]-2-oxopyrrolidin-1-yl]propanoic acid
CID 146694991
(4S)-4-[2-[(3S,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalen-3-yl]acetyl]-1-(2-hydroxy-2-methylpropyl)pyrrolidin-2-one
CID 158971410
N-[(3R,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalen-3-yl]-2-amino-2-methylpropanamide
CID 134491519

Frequently Asked Questions

What is the IUPAC name of 4-[[(3R,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalene-3-carbonyl]amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[(3R,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalene-3-carbonyl]amino]cyclohexane-1-carboxylic acid (CID 134488359) is 4-[[(3R,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalene-3-carbonyl]amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[(3R,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalene-3-carbonyl]amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[(3R,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalene-3-carbonyl]amino]cyclohexane-1-carboxylic acid is CC(F)(c1ccc2c(c1)CC[C@H]1[C@H](C(=O)NC3CCC(C(=O)O)CC3)CC[C@@]21S(=O)(=O)c1ccc(F)cc1)C(F)(F)F.
What is the InChIKey of 4-[[(3R,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalene-3-carbonyl]amino]cyclohexane-1-carboxylic acid?
The InChIKey is JWNFPNCIBQJLIX-ZBXDSZIMSA-N. The full InChI is InChI=1S/C30H32F5NO5S/c1-28(32,30(33,34)35)19-5-13-24-18(16-19)4-12-25-23(26(37)36-21-8-2-17(3-9-21)27(38)39)14-15-29(24,25)42(40,41)22-10-6-20(31)7-11-22/h5-7,10-11,13,16-17,21,23,25H,2-4,8-9,12,14-15H2,1H3,(H,36,37)(H,38,39)/t17?,21?,23-,25+,28?,29-/m1/s1.
What are the key properties of 4-[[(3R,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalene-3-carbonyl]amino]cyclohexane-1-carboxylic acid?
4-[[(3R,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalene-3-carbonyl]amino]cyclohexane-1-carboxylic acid has a molecular weight of 613.65 g/mol, XLogP of 5.97, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3R,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalene-3-carbonyl]amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 134488359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).