4-fluorobenzenethiol;trans-(1S,2S)-N-(8-amino-5,6,7,8-tetrahydronaphthalen-2-yl)-2-(4-chlorophenyl)-N-[(1-methyl-4,5-dihydroimidazol-2-yl)methyl]cyclopropane-1-carboxamide

C31H34ClFN4OS — CID 142111437

IUPAC4-fluorobenzenethiol;trans-(1S,2S)-N-(8-amino-5,6,7,8-tetrahydronaphthalen-2-yl)-2-(4-chlorophenyl)-N-[(1-methyl-4,5-dihydroimidazol-2-yl)methyl]cyclopropane-1-carboxamide
SMILESCN1CCN=C1CN(C(=O)[C@H]1C[C@@H]1c1ccc(Cl)cc1)c1ccc2c(c1)C(N)CCC2.Fc1ccc(S)cc1
InChIInChI=1S/C25H29ClN4O.C6H5FS/c1-29-12-11-28-24(29)15-30(19-10-7-16-3-2-4-23(27)21(16)13-19)25(31)22-14-20(22)17-5-8-18(26)9-6-17;7-5-1-3-6(8)4-2-5/h5-10,13,20,22-23H,2-4,11-12,14-15,27H2,1H3;1-4,8H/t20-,22+,23?;/m1./s1
InChIKeyKQPKPNWTIXYERC-UNMQFFQGSA-N
MW565.16 g/mol
LogP6.27
Rot. Bonds5

About 4-fluorobenzenethiol;trans-(1S,2S)-N-(8-amino-5,6,7,8-tetrahydronaphthalen-2-yl)-2-(4-chlorophenyl)-N-[(1-methyl-4,5-dihydroimidazol-2-yl)methyl]cyclopropane-1-carboxamide

4-fluorobenzenethiol;trans-(1S,2S)-N-(8-amino-5,6,7,8-tetrahydronaphthalen-2-yl)-2-(4-chlorophenyl)-N-[(1-methyl-4,5-dihydroimidazol-2-yl)methyl]cyclopropane-1-carboxamide (PubChem CID 142111437) has the molecular formula C31H34ClFN4OS and a molecular weight of 565.16 g/mol. Its IUPAC name is 4-fluorobenzenethiol;trans-(1S,2S)-N-(8-amino-5,6,7,8-tetrahydronaphthalen-2-yl)-2-(4-chlorophenyl)-N-[(1-methyl-4,5-dihydroimidazol-2-yl)methyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Name4-fluorobenzenethiol;trans-(1S,2S)-N-(8-amino-5,6,7,8-tetrahydronaphthalen-2-yl)-2-(4-chlorophenyl)-N-[(1-methyl-4,5-dihydroimidazol-2-yl)methyl]cyclopropane-1-carboxamide
PubChem CID142111437
Molecular FormulaC31H34ClFN4OS
Molecular Weight565.16 g/mol
Exact Mass564.21
IUPAC Name4-fluorobenzenethiol;trans-(1S,2S)-N-(8-amino-5,6,7,8-tetrahydronaphthalen-2-yl)-2-(4-chlorophenyl)-N-[(1-methyl-4,5-dihydroimidazol-2-yl)methyl]cyclopropane-1-carboxamide
SMILESCN1CCN=C1CN(C(=O)[C@H]1C[C@@H]1c1ccc(Cl)cc1)c1ccc2c(c1)C(N)CCC2.Fc1ccc(S)cc1
InChIInChI=1S/C25H29ClN4O.C6H5FS/c1-29-12-11-28-24(29)15-30(19-10-7-16-3-2-4-23(27)21(16)13-19)25(31)22-14-20(22)17-5-8-18(26)9-6-17;7-5-1-3-6(8)4-2-5/h5-10,13,20,22-23H,2-4,11-12,14-15,27H2,1H3;1-4,8H/t20-,22+,23?;/m1./s1
InChIKeyKQPKPNWTIXYERC-UNMQFFQGSA-N
XLogP6.27
TPSA61.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.16
LogP ≤ 56.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-fluorobenzenethiol;trans-(1S,2S)-N-(8-amino-5,6,7,8-tetrahydronaphthalen-2-yl)-2-(4-chlorophenyl)-N-[(1-methyl-4,5-dihydroimidazol-2-yl)methyl]cyclopropane-1-carboxamide?
The IUPAC name of 4-fluorobenzenethiol;trans-(1S,2S)-N-(8-amino-5,6,7,8-tetrahydronaphthalen-2-yl)-2-(4-chlorophenyl)-N-[(1-methyl-4,5-dihydroimidazol-2-yl)methyl]cyclopropane-1-carboxamide (CID 142111437) is 4-fluorobenzenethiol;trans-(1S,2S)-N-(8-amino-5,6,7,8-tetrahydronaphthalen-2-yl)-2-(4-chlorophenyl)-N-[(1-methyl-4,5-dihydroimidazol-2-yl)methyl]cyclopropane-1-carboxamide.
What is the SMILES notation for 4-fluorobenzenethiol;trans-(1S,2S)-N-(8-amino-5,6,7,8-tetrahydronaphthalen-2-yl)-2-(4-chlorophenyl)-N-[(1-methyl-4,5-dihydroimidazol-2-yl)methyl]cyclopropane-1-carboxamide?
The canonical SMILES for 4-fluorobenzenethiol;trans-(1S,2S)-N-(8-amino-5,6,7,8-tetrahydronaphthalen-2-yl)-2-(4-chlorophenyl)-N-[(1-methyl-4,5-dihydroimidazol-2-yl)methyl]cyclopropane-1-carboxamide is CN1CCN=C1CN(C(=O)[C@H]1C[C@@H]1c1ccc(Cl)cc1)c1ccc2c(c1)C(N)CCC2.Fc1ccc(S)cc1.
What is the InChIKey of 4-fluorobenzenethiol;trans-(1S,2S)-N-(8-amino-5,6,7,8-tetrahydronaphthalen-2-yl)-2-(4-chlorophenyl)-N-[(1-methyl-4,5-dihydroimidazol-2-yl)methyl]cyclopropane-1-carboxamide?
The InChIKey is KQPKPNWTIXYERC-UNMQFFQGSA-N. The full InChI is InChI=1S/C25H29ClN4O.C6H5FS/c1-29-12-11-28-24(29)15-30(19-10-7-16-3-2-4-23(27)21(16)13-19)25(31)22-14-20(22)17-5-8-18(26)9-6-17;7-5-1-3-6(8)4-2-5/h5-10,13,20,22-23H,2-4,11-12,14-15,27H2,1H3;1-4,8H/t20-,22+,23?;/m1./s1.
What are the key properties of 4-fluorobenzenethiol;trans-(1S,2S)-N-(8-amino-5,6,7,8-tetrahydronaphthalen-2-yl)-2-(4-chlorophenyl)-N-[(1-methyl-4,5-dihydroimidazol-2-yl)methyl]cyclopropane-1-carboxamide?
4-fluorobenzenethiol;trans-(1S,2S)-N-(8-amino-5,6,7,8-tetrahydronaphthalen-2-yl)-2-(4-chlorophenyl)-N-[(1-methyl-4,5-dihydroimidazol-2-yl)methyl]cyclopropane-1-carboxamide has a molecular weight of 565.16 g/mol, XLogP of 6.27, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluorobenzenethiol;trans-(1S,2S)-N-(8-amino-5,6,7,8-tetrahydronaphthalen-2-yl)-2-(4-chlorophenyl)-N-[(1-methyl-4,5-dihydroimidazol-2-yl)methyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 142111437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).