N-[4-[(3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]cyclohexyl]acetamide

C30H30F8N2O4S — CID 122678543

IUPACN-[4-[(3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]cyclohexyl]acetamide
SMILESCC(=O)NC1CCC(C(=O)N2CC[C@@]3(S(=O)(=O)c4ccc(F)cc4)c4ccc(C(F)(C(F)(F)F)C(F)(F)F)cc4CC[C@@H]23)CC1
InChIInChI=1S/C30H30F8N2O4S/c1-17(41)39-22-8-2-18(3-9-22)26(42)40-15-14-27(45(43,44)23-10-6-21(31)7-11-23)24-12-5-20(16-19(24)4-13-25(27)40)28(32,29(33,34)35)30(36,37)38/h5-7,10-12,16,18,22,25H,2-4,8-9,13-15H2,1H3,(H,39,41)/t18?,22?,25-,27-/m1/s1
InChIKeyFCWDXBLPNWKWRH-POTPBKNISA-N
MW666.63 g/mol
LogP6.03
Rot. Bonds5

About N-[4-[(3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]cyclohexyl]acetamide

N-[4-[(3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]cyclohexyl]acetamide (PubChem CID 122678543) has the molecular formula C30H30F8N2O4S and a molecular weight of 666.63 g/mol. Its IUPAC name is N-[4-[(3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]cyclohexyl]acetamide.

Molecular Properties

Compound NameN-[4-[(3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]cyclohexyl]acetamide
PubChem CID122678543
Molecular FormulaC30H30F8N2O4S
Molecular Weight666.63 g/mol
Exact Mass666.18
IUPAC NameN-[4-[(3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]cyclohexyl]acetamide
SMILESCC(=O)NC1CCC(C(=O)N2CC[C@@]3(S(=O)(=O)c4ccc(F)cc4)c4ccc(C(F)(C(F)(F)F)C(F)(F)F)cc4CC[C@@H]23)CC1
InChIInChI=1S/C30H30F8N2O4S/c1-17(41)39-22-8-2-18(3-9-22)26(42)40-15-14-27(45(43,44)23-10-6-21(31)7-11-23)24-12-5-20(16-19(24)4-13-25(27)40)28(32,29(33,34)35)30(36,37)38/h5-7,10-12,16,18,22,25H,2-4,8-9,13-15H2,1H3,(H,39,41)/t18?,22?,25-,27-/m1/s1
InChIKeyFCWDXBLPNWKWRH-POTPBKNISA-N
XLogP6.03
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.63
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[4-[(3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]cyclohexyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]cyclohexyl]acetamide?
The IUPAC name of N-[4-[(3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]cyclohexyl]acetamide (CID 122678543) is N-[4-[(3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]cyclohexyl]acetamide.
What is the SMILES notation for N-[4-[(3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]cyclohexyl]acetamide?
The canonical SMILES for N-[4-[(3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]cyclohexyl]acetamide is CC(=O)NC1CCC(C(=O)N2CC[C@@]3(S(=O)(=O)c4ccc(F)cc4)c4ccc(C(F)(C(F)(F)F)C(F)(F)F)cc4CC[C@@H]23)CC1.
What is the InChIKey of N-[4-[(3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]cyclohexyl]acetamide?
The InChIKey is FCWDXBLPNWKWRH-POTPBKNISA-N. The full InChI is InChI=1S/C30H30F8N2O4S/c1-17(41)39-22-8-2-18(3-9-22)26(42)40-15-14-27(45(43,44)23-10-6-21(31)7-11-23)24-12-5-20(16-19(24)4-13-25(27)40)28(32,29(33,34)35)30(36,37)38/h5-7,10-12,16,18,22,25H,2-4,8-9,13-15H2,1H3,(H,39,41)/t18?,22?,25-,27-/m1/s1.
What are the key properties of N-[4-[(3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]cyclohexyl]acetamide?
N-[4-[(3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]cyclohexyl]acetamide has a molecular weight of 666.63 g/mol, XLogP of 6.03, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]cyclohexyl]acetamide is sourced from PubChem (CID 122678543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).