trans-(1S,2S)-N-[(8R)-5,5-difluoro-8-[(4-methylphenyl)sulfonylamino]-7,8-dihydro-6H-naphthalen-2-yl]-N-[(1-methylimidazol-2-yl)methyl]-2-phenylcyclopropane-1-carboxamide

C32H32F2N4O3S — CID 91448413

IUPACtrans-(1S,2S)-N-[(8R)-5,5-difluoro-8-[(4-methylphenyl)sulfonylamino]-7,8-dihydro-6H-naphthalen-2-yl]-N-[(1-methylimidazol-2-yl)methyl]-2-phenylcyclopropane-1-carboxamide
SMILESCc1ccc(S(=O)(=O)N[C@@H]2CCC(F)(F)c3ccc(N(Cc4nccn4C)C(=O)[C@H]4C[C@@H]4c4ccccc4)cc32)cc1
InChIInChI=1S/C32H32F2N4O3S/c1-21-8-11-24(12-9-21)42(40,41)36-29-14-15-32(33,34)28-13-10-23(18-27(28)29)38(20-30-35-16-17-37(30)2)31(39)26-19-25(26)22-6-4-3-5-7-22/h3-13,16-18,25-26,29,36H,14-15,19-20H2,1-2H3/t25-,26+,29-/m1/s1
InChIKeyLJMSABHLVGEAAC-UWPQIUOOSA-N
MW590.70 g/mol
LogP5.97
Rot. Bonds8

About trans-(1S,2S)-N-[(8R)-5,5-difluoro-8-[(4-methylphenyl)sulfonylamino]-7,8-dihydro-6H-naphthalen-2-yl]-N-[(1-methylimidazol-2-yl)methyl]-2-phenylcyclopropane-1-carboxamide

trans-(1S,2S)-N-[(8R)-5,5-difluoro-8-[(4-methylphenyl)sulfonylamino]-7,8-dihydro-6H-naphthalen-2-yl]-N-[(1-methylimidazol-2-yl)methyl]-2-phenylcyclopropane-1-carboxamide (PubChem CID 91448413) has the molecular formula C32H32F2N4O3S and a molecular weight of 590.70 g/mol. Its IUPAC name is trans-(1S,2S)-N-[(8R)-5,5-difluoro-8-[(4-methylphenyl)sulfonylamino]-7,8-dihydro-6H-naphthalen-2-yl]-N-[(1-methylimidazol-2-yl)methyl]-2-phenylcyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1S,2S)-N-[(8R)-5,5-difluoro-8-[(4-methylphenyl)sulfonylamino]-7,8-dihydro-6H-naphthalen-2-yl]-N-[(1-methylimidazol-2-yl)methyl]-2-phenylcyclopropane-1-carboxamide
PubChem CID91448413
Molecular FormulaC32H32F2N4O3S
Molecular Weight590.70 g/mol
Exact Mass590.22
IUPAC Nametrans-(1S,2S)-N-[(8R)-5,5-difluoro-8-[(4-methylphenyl)sulfonylamino]-7,8-dihydro-6H-naphthalen-2-yl]-N-[(1-methylimidazol-2-yl)methyl]-2-phenylcyclopropane-1-carboxamide
SMILESCc1ccc(S(=O)(=O)N[C@@H]2CCC(F)(F)c3ccc(N(Cc4nccn4C)C(=O)[C@H]4C[C@@H]4c4ccccc4)cc32)cc1
InChIInChI=1S/C32H32F2N4O3S/c1-21-8-11-24(12-9-21)42(40,41)36-29-14-15-32(33,34)28-13-10-23(18-27(28)29)38(20-30-35-16-17-37(30)2)31(39)26-19-25(26)22-6-4-3-5-7-22/h3-13,16-18,25-26,29,36H,14-15,19-20H2,1-2H3/t25-,26+,29-/m1/s1
InChIKeyLJMSABHLVGEAAC-UWPQIUOOSA-N
XLogP5.97
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.70
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze trans-(1S,2S)-N-[(8R)-5,5-difluoro-8-[(4-methylphenyl)sulfonylamino]-7,8-dihydro-6H-naphthalen-2-yl]-N-[(1-methylimidazol-2-yl)methyl]-2-phenylcyclopropane-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-N-[(8R)-5,5-difluoro-8-[(4-methylphenyl)sulfonylamino]-7,8-dihydro-6H-naphthalen-2-yl]-N-[(1-methylimidazol-2-yl)methyl]-2-phenylcyclopropane-1-carboxamide?
The IUPAC name of trans-(1S,2S)-N-[(8R)-5,5-difluoro-8-[(4-methylphenyl)sulfonylamino]-7,8-dihydro-6H-naphthalen-2-yl]-N-[(1-methylimidazol-2-yl)methyl]-2-phenylcyclopropane-1-carboxamide (CID 91448413) is trans-(1S,2S)-N-[(8R)-5,5-difluoro-8-[(4-methylphenyl)sulfonylamino]-7,8-dihydro-6H-naphthalen-2-yl]-N-[(1-methylimidazol-2-yl)methyl]-2-phenylcyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1S,2S)-N-[(8R)-5,5-difluoro-8-[(4-methylphenyl)sulfonylamino]-7,8-dihydro-6H-naphthalen-2-yl]-N-[(1-methylimidazol-2-yl)methyl]-2-phenylcyclopropane-1-carboxamide?
The canonical SMILES for trans-(1S,2S)-N-[(8R)-5,5-difluoro-8-[(4-methylphenyl)sulfonylamino]-7,8-dihydro-6H-naphthalen-2-yl]-N-[(1-methylimidazol-2-yl)methyl]-2-phenylcyclopropane-1-carboxamide is Cc1ccc(S(=O)(=O)N[C@@H]2CCC(F)(F)c3ccc(N(Cc4nccn4C)C(=O)[C@H]4C[C@@H]4c4ccccc4)cc32)cc1.
What is the InChIKey of trans-(1S,2S)-N-[(8R)-5,5-difluoro-8-[(4-methylphenyl)sulfonylamino]-7,8-dihydro-6H-naphthalen-2-yl]-N-[(1-methylimidazol-2-yl)methyl]-2-phenylcyclopropane-1-carboxamide?
The InChIKey is LJMSABHLVGEAAC-UWPQIUOOSA-N. The full InChI is InChI=1S/C32H32F2N4O3S/c1-21-8-11-24(12-9-21)42(40,41)36-29-14-15-32(33,34)28-13-10-23(18-27(28)29)38(20-30-35-16-17-37(30)2)31(39)26-19-25(26)22-6-4-3-5-7-22/h3-13,16-18,25-26,29,36H,14-15,19-20H2,1-2H3/t25-,26+,29-/m1/s1.
What are the key properties of trans-(1S,2S)-N-[(8R)-5,5-difluoro-8-[(4-methylphenyl)sulfonylamino]-7,8-dihydro-6H-naphthalen-2-yl]-N-[(1-methylimidazol-2-yl)methyl]-2-phenylcyclopropane-1-carboxamide?
trans-(1S,2S)-N-[(8R)-5,5-difluoro-8-[(4-methylphenyl)sulfonylamino]-7,8-dihydro-6H-naphthalen-2-yl]-N-[(1-methylimidazol-2-yl)methyl]-2-phenylcyclopropane-1-carboxamide has a molecular weight of 590.70 g/mol, XLogP of 5.97, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-N-[(8R)-5,5-difluoro-8-[(4-methylphenyl)sulfonylamino]-7,8-dihydro-6H-naphthalen-2-yl]-N-[(1-methylimidazol-2-yl)methyl]-2-phenylcyclopropane-1-carboxamide is sourced from PubChem (CID 91448413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).