4-[1-[[6-[[4-(pentafluoro-λ6-sulfanyl)phenyl]methyl]-6-azaspiro[2.5]octane-7-carbonyl]amino]cyclopropyl]benzoic acid

C25H27F5N2O3S — CID 167168950

IUPAC4-[1-[[6-[[4-(pentafluoro-λ6-sulfanyl)phenyl]methyl]-6-azaspiro[2.5]octane-7-carbonyl]amino]cyclopropyl]benzoic acid
SMILESO=C(O)c1ccc(C2(NC(=O)C3CC4(CCN3Cc3ccc(S(F)(F)(F)(F)F)cc3)CC4)CC2)cc1
InChIInChI=1S/C25H27F5N2O3S/c26-36(27,28,29,30)20-7-1-17(2-8-20)16-32-14-13-24(9-10-24)15-21(32)22(33)31-25(11-12-25)19-5-3-18(4-6-19)23(34)35/h1-8,21H,9-16H2,(H,31,33)(H,34,35)
InChIKeyYPTDLXGMRYCJQL-UHFFFAOYSA-N
MW530.56 g/mol
LogP6.59
Rot. Bonds7

About 4-[1-[[6-[[4-(pentafluoro-λ6-sulfanyl)phenyl]methyl]-6-azaspiro[2.5]octane-7-carbonyl]amino]cyclopropyl]benzoic acid

4-[1-[[6-[[4-(pentafluoro-λ6-sulfanyl)phenyl]methyl]-6-azaspiro[2.5]octane-7-carbonyl]amino]cyclopropyl]benzoic acid (PubChem CID 167168950) has the molecular formula C25H27F5N2O3S and a molecular weight of 530.56 g/mol. Its IUPAC name is 4-[1-[[6-[[4-(pentafluoro-λ6-sulfanyl)phenyl]methyl]-6-azaspiro[2.5]octane-7-carbonyl]amino]cyclopropyl]benzoic acid.

Molecular Properties

Compound Name4-[1-[[6-[[4-(pentafluoro-λ6-sulfanyl)phenyl]methyl]-6-azaspiro[2.5]octane-7-carbonyl]amino]cyclopropyl]benzoic acid
PubChem CID167168950
Molecular FormulaC25H27F5N2O3S
Molecular Weight530.56 g/mol
Exact Mass530.17
IUPAC Name4-[1-[[6-[[4-(pentafluoro-λ6-sulfanyl)phenyl]methyl]-6-azaspiro[2.5]octane-7-carbonyl]amino]cyclopropyl]benzoic acid
SMILESO=C(O)c1ccc(C2(NC(=O)C3CC4(CCN3Cc3ccc(S(F)(F)(F)(F)F)cc3)CC4)CC2)cc1
InChIInChI=1S/C25H27F5N2O3S/c26-36(27,28,29,30)20-7-1-17(2-8-20)16-32-14-13-24(9-10-24)15-21(32)22(33)31-25(11-12-25)19-5-3-18(4-6-19)23(34)35/h1-8,21H,9-16H2,(H,31,33)(H,34,35)
InChIKeyYPTDLXGMRYCJQL-UHFFFAOYSA-N
XLogP6.59
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.56
LogP ≤ 56.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-[1-[[6-[[4-(pentafluoro-λ6-sulfanyl)phenyl]methyl]-6-azaspiro[2.5]octane-7-carbonyl]amino]cyclopropyl]benzoic acid with MolForge

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Related Compounds

lithium;4-[1-[[1-[(4-chlorophenyl)methyl]piperidine-2-carbonyl]amino]cyclopropyl]benzoic acid;hydride
CID 173496943
methyl 4-[1-[[(2R)-4-fluoro-1-[[4-(trifluoromethyl)phenyl]methyl]piperidine-2-carbonyl]amino]cyclopropyl]benzoate
CID 71204702
methyl 4-[1-[[3-[[4-(trifluoromethyl)phenyl]methyl]-3-azabicyclo[4.1.0]heptane-4-carbonyl]amino]cyclopropyl]benzoate
CID 71186489
4-[1-[[(2R)-1-[[3-(2-methyl-4-sulfamoylphenyl)phenyl]methyl]pyrrolidine-2-carbonyl]amino]cyclopropyl]benzoic acid
CID 175989856
4-[1-(phenylmethoxycarbonylamino)cyclopropyl]benzoic acid
CID 165466082
4-[1-[[(1R,3R,5S)-2-azabicyclo[3.1.0]hexane-3-carbonyl]amino]cyclopropyl]benzoic acid
CID 71186652
4-[1-[[3-[(4-fluorophenyl)methyl]-5-(trifluoromethyl)triazole-4-carbonyl]amino]cyclopropyl]benzoic acid
CID 175198434
4-(3-azaspiro[5.5]undecan-3-ylmethyl)benzoic acid
CID 62935868
4-[[[(2R)-1-benzylpyrrolidine-2-carbonyl]amino]methyl]benzoic acid
CID 124703936
4-[1-[[4-[(3,4-difluorophenyl)methyl]-6-methyl-3,5-dihydro-2H-pyrido[4,3-b][1,4]oxazin-5-yl]amino]cyclopropyl]benzoic acid
CID 145235461
4-[1-[[2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-3H-indole-7-carbonyl]amino]cyclopropyl]benzoic acid
CID 58297676
5-benzyl-5-azaspiro[2.4]heptane-6-carboxylic acid
CID 67355077

Frequently Asked Questions

What is the IUPAC name of 4-[1-[[6-[[4-(pentafluoro-λ6-sulfanyl)phenyl]methyl]-6-azaspiro[2.5]octane-7-carbonyl]amino]cyclopropyl]benzoic acid?
The IUPAC name of 4-[1-[[6-[[4-(pentafluoro-λ6-sulfanyl)phenyl]methyl]-6-azaspiro[2.5]octane-7-carbonyl]amino]cyclopropyl]benzoic acid (CID 167168950) is 4-[1-[[6-[[4-(pentafluoro-λ6-sulfanyl)phenyl]methyl]-6-azaspiro[2.5]octane-7-carbonyl]amino]cyclopropyl]benzoic acid.
What is the SMILES notation for 4-[1-[[6-[[4-(pentafluoro-λ6-sulfanyl)phenyl]methyl]-6-azaspiro[2.5]octane-7-carbonyl]amino]cyclopropyl]benzoic acid?
The canonical SMILES for 4-[1-[[6-[[4-(pentafluoro-λ6-sulfanyl)phenyl]methyl]-6-azaspiro[2.5]octane-7-carbonyl]amino]cyclopropyl]benzoic acid is O=C(O)c1ccc(C2(NC(=O)C3CC4(CCN3Cc3ccc(S(F)(F)(F)(F)F)cc3)CC4)CC2)cc1.
What is the InChIKey of 4-[1-[[6-[[4-(pentafluoro-λ6-sulfanyl)phenyl]methyl]-6-azaspiro[2.5]octane-7-carbonyl]amino]cyclopropyl]benzoic acid?
The InChIKey is YPTDLXGMRYCJQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F5N2O3S/c26-36(27,28,29,30)20-7-1-17(2-8-20)16-32-14-13-24(9-10-24)15-21(32)22(33)31-25(11-12-25)19-5-3-18(4-6-19)23(34)35/h1-8,21H,9-16H2,(H,31,33)(H,34,35).
What are the key properties of 4-[1-[[6-[[4-(pentafluoro-λ6-sulfanyl)phenyl]methyl]-6-azaspiro[2.5]octane-7-carbonyl]amino]cyclopropyl]benzoic acid?
4-[1-[[6-[[4-(pentafluoro-λ6-sulfanyl)phenyl]methyl]-6-azaspiro[2.5]octane-7-carbonyl]amino]cyclopropyl]benzoic acid has a molecular weight of 530.56 g/mol, XLogP of 6.59, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[[6-[[4-(pentafluoro-λ6-sulfanyl)phenyl]methyl]-6-azaspiro[2.5]octane-7-carbonyl]amino]cyclopropyl]benzoic acid is sourced from PubChem (CID 167168950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).