trans-(1S,2S)-2-(4-fluorophenyl)-N-[(1-methylimidazol-2-yl)methyl]-N-[(8R)-8-[(4-methylphenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopropane-1-carboxamide

C32H33FN4O3S — CID 91268363

IUPACtrans-(1S,2S)-2-(4-fluorophenyl)-N-[(1-methylimidazol-2-yl)methyl]-N-[(8R)-8-[(4-methylphenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopropane-1-carboxamide
SMILESCc1ccc(S(=O)(=O)N[C@@H]2CCCc3ccc(N(Cc4nccn4C)C(=O)[C@H]4C[C@@H]4c4ccc(F)cc4)cc32)cc1
InChIInChI=1S/C32H33FN4O3S/c1-21-6-14-26(15-7-21)41(39,40)35-30-5-3-4-22-10-13-25(18-28(22)30)37(20-31-34-16-17-36(31)2)32(38)29-19-27(29)23-8-11-24(33)12-9-23/h6-18,27,29-30,35H,3-5,19-20H2,1-2H3/t27-,29+,30-/m1/s1
InChIKeyVANCNKBFKBOVGL-CCNCKIRNSA-N
MW572.71 g/mol
LogP5.56
Rot. Bonds8

About trans-(1S,2S)-2-(4-fluorophenyl)-N-[(1-methylimidazol-2-yl)methyl]-N-[(8R)-8-[(4-methylphenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopropane-1-carboxamide

trans-(1S,2S)-2-(4-fluorophenyl)-N-[(1-methylimidazol-2-yl)methyl]-N-[(8R)-8-[(4-methylphenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopropane-1-carboxamide (PubChem CID 91268363) has the molecular formula C32H33FN4O3S and a molecular weight of 572.71 g/mol. Its IUPAC name is trans-(1S,2S)-2-(4-fluorophenyl)-N-[(1-methylimidazol-2-yl)methyl]-N-[(8R)-8-[(4-methylphenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1S,2S)-2-(4-fluorophenyl)-N-[(1-methylimidazol-2-yl)methyl]-N-[(8R)-8-[(4-methylphenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopropane-1-carboxamide
PubChem CID91268363
Molecular FormulaC32H33FN4O3S
Molecular Weight572.71 g/mol
Exact Mass572.23
IUPAC Nametrans-(1S,2S)-2-(4-fluorophenyl)-N-[(1-methylimidazol-2-yl)methyl]-N-[(8R)-8-[(4-methylphenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopropane-1-carboxamide
SMILESCc1ccc(S(=O)(=O)N[C@@H]2CCCc3ccc(N(Cc4nccn4C)C(=O)[C@H]4C[C@@H]4c4ccc(F)cc4)cc32)cc1
InChIInChI=1S/C32H33FN4O3S/c1-21-6-14-26(15-7-21)41(39,40)35-30-5-3-4-22-10-13-25(18-28(22)30)37(20-31-34-16-17-36(31)2)32(38)29-19-27(29)23-8-11-24(33)12-9-23/h6-18,27,29-30,35H,3-5,19-20H2,1-2H3/t27-,29+,30-/m1/s1
InChIKeyVANCNKBFKBOVGL-CCNCKIRNSA-N
XLogP5.56
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.71
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-(4-fluorophenyl)-N-[(1-methylimidazol-2-yl)methyl]-N-[(8R)-8-[(4-methylphenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopropane-1-carboxamide?
The IUPAC name of trans-(1S,2S)-2-(4-fluorophenyl)-N-[(1-methylimidazol-2-yl)methyl]-N-[(8R)-8-[(4-methylphenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopropane-1-carboxamide (CID 91268363) is trans-(1S,2S)-2-(4-fluorophenyl)-N-[(1-methylimidazol-2-yl)methyl]-N-[(8R)-8-[(4-methylphenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1S,2S)-2-(4-fluorophenyl)-N-[(1-methylimidazol-2-yl)methyl]-N-[(8R)-8-[(4-methylphenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopropane-1-carboxamide?
The canonical SMILES for trans-(1S,2S)-2-(4-fluorophenyl)-N-[(1-methylimidazol-2-yl)methyl]-N-[(8R)-8-[(4-methylphenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopropane-1-carboxamide is Cc1ccc(S(=O)(=O)N[C@@H]2CCCc3ccc(N(Cc4nccn4C)C(=O)[C@H]4C[C@@H]4c4ccc(F)cc4)cc32)cc1.
What is the InChIKey of trans-(1S,2S)-2-(4-fluorophenyl)-N-[(1-methylimidazol-2-yl)methyl]-N-[(8R)-8-[(4-methylphenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopropane-1-carboxamide?
The InChIKey is VANCNKBFKBOVGL-CCNCKIRNSA-N. The full InChI is InChI=1S/C32H33FN4O3S/c1-21-6-14-26(15-7-21)41(39,40)35-30-5-3-4-22-10-13-25(18-28(22)30)37(20-31-34-16-17-36(31)2)32(38)29-19-27(29)23-8-11-24(33)12-9-23/h6-18,27,29-30,35H,3-5,19-20H2,1-2H3/t27-,29+,30-/m1/s1.
What are the key properties of trans-(1S,2S)-2-(4-fluorophenyl)-N-[(1-methylimidazol-2-yl)methyl]-N-[(8R)-8-[(4-methylphenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopropane-1-carboxamide?
trans-(1S,2S)-2-(4-fluorophenyl)-N-[(1-methylimidazol-2-yl)methyl]-N-[(8R)-8-[(4-methylphenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopropane-1-carboxamide has a molecular weight of 572.71 g/mol, XLogP of 5.56, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-2-(4-fluorophenyl)-N-[(1-methylimidazol-2-yl)methyl]-N-[(8R)-8-[(4-methylphenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopropane-1-carboxamide is sourced from PubChem (CID 91268363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).