N-(8-amino-5,6,7,8-tetrahydronaphthalen-2-yl)-N-[(6-methyl-2-pyridinyl)methyl]-2-phenylcyclopropane-1-carboxamide;4-(trifluoromethyl)benzenethiol

C34H34F3N3OS — CID 142111409

IUPACN-(8-amino-5,6,7,8-tetrahydronaphthalen-2-yl)-N-[(6-methyl-2-pyridinyl)methyl]-2-phenylcyclopropane-1-carboxamide;4-(trifluoromethyl)benzenethiol
SMILESCc1cccc(CN(C(=O)C2CC2c2ccccc2)c2ccc3c(c2)C(N)CCC3)n1.FC(F)(F)c1ccc(S)cc1
InChIInChI=1S/C27H29N3O.C7H5F3S/c1-18-7-5-11-21(29-18)17-30(22-14-13-20-10-6-12-26(28)24(20)15-22)27(31)25-16-23(25)19-8-3-2-4-9-19;8-7(9,10)5-1-3-6(11)4-2-5/h2-5,7-9,11,13-15,23,25-26H,6,10,12,16-17,28H2,1H3;1-4,11H
InChIKeyLGNBVHGFZPYNCC-UHFFFAOYSA-N
MW589.73 g/mol
LogP8.06
Rot. Bonds5

About N-(8-amino-5,6,7,8-tetrahydronaphthalen-2-yl)-N-[(6-methyl-2-pyridinyl)methyl]-2-phenylcyclopropane-1-carboxamide;4-(trifluoromethyl)benzenethiol

N-(8-amino-5,6,7,8-tetrahydronaphthalen-2-yl)-N-[(6-methyl-2-pyridinyl)methyl]-2-phenylcyclopropane-1-carboxamide;4-(trifluoromethyl)benzenethiol (PubChem CID 142111409) has the molecular formula C34H34F3N3OS and a molecular weight of 589.73 g/mol. Its IUPAC name is N-(8-amino-5,6,7,8-tetrahydronaphthalen-2-yl)-N-[(6-methyl-2-pyridinyl)methyl]-2-phenylcyclopropane-1-carboxamide;4-(trifluoromethyl)benzenethiol.

Molecular Properties

Compound NameN-(8-amino-5,6,7,8-tetrahydronaphthalen-2-yl)-N-[(6-methyl-2-pyridinyl)methyl]-2-phenylcyclopropane-1-carboxamide;4-(trifluoromethyl)benzenethiol
PubChem CID142111409
Molecular FormulaC34H34F3N3OS
Molecular Weight589.73 g/mol
Exact Mass589.24
IUPAC NameN-(8-amino-5,6,7,8-tetrahydronaphthalen-2-yl)-N-[(6-methyl-2-pyridinyl)methyl]-2-phenylcyclopropane-1-carboxamide;4-(trifluoromethyl)benzenethiol
SMILESCc1cccc(CN(C(=O)C2CC2c2ccccc2)c2ccc3c(c2)C(N)CCC3)n1.FC(F)(F)c1ccc(S)cc1
InChIInChI=1S/C27H29N3O.C7H5F3S/c1-18-7-5-11-21(29-18)17-30(22-14-13-20-10-6-12-26(28)24(20)15-22)27(31)25-16-23(25)19-8-3-2-4-9-19;8-7(9,10)5-1-3-6(11)4-2-5/h2-5,7-9,11,13-15,23,25-26H,6,10,12,16-17,28H2,1H3;1-4,11H
InChIKeyLGNBVHGFZPYNCC-UHFFFAOYSA-N
XLogP8.06
TPSA59.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.73
LogP ≤ 58.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 N-(8-amino-5,6,7,8-tetrahydronaphthalen-2-yl)-N-[(6-methyl-2-pyridinyl)methyl]-2-phenylcyclopropane-1-carboxamide;4-(trifluoromethyl)benzenethiol?
The IUPAC name of N-(8-amino-5,6,7,8-tetrahydronaphthalen-2-yl)-N-[(6-methyl-2-pyridinyl)methyl]-2-phenylcyclopropane-1-carboxamide;4-(trifluoromethyl)benzenethiol (CID 142111409) is N-(8-amino-5,6,7,8-tetrahydronaphthalen-2-yl)-N-[(6-methyl-2-pyridinyl)methyl]-2-phenylcyclopropane-1-carboxamide;4-(trifluoromethyl)benzenethiol.
What is the SMILES notation for N-(8-amino-5,6,7,8-tetrahydronaphthalen-2-yl)-N-[(6-methyl-2-pyridinyl)methyl]-2-phenylcyclopropane-1-carboxamide;4-(trifluoromethyl)benzenethiol?
The canonical SMILES for N-(8-amino-5,6,7,8-tetrahydronaphthalen-2-yl)-N-[(6-methyl-2-pyridinyl)methyl]-2-phenylcyclopropane-1-carboxamide;4-(trifluoromethyl)benzenethiol is Cc1cccc(CN(C(=O)C2CC2c2ccccc2)c2ccc3c(c2)C(N)CCC3)n1.FC(F)(F)c1ccc(S)cc1.
What is the InChIKey of N-(8-amino-5,6,7,8-tetrahydronaphthalen-2-yl)-N-[(6-methyl-2-pyridinyl)methyl]-2-phenylcyclopropane-1-carboxamide;4-(trifluoromethyl)benzenethiol?
The InChIKey is LGNBVHGFZPYNCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O.C7H5F3S/c1-18-7-5-11-21(29-18)17-30(22-14-13-20-10-6-12-26(28)24(20)15-22)27(31)25-16-23(25)19-8-3-2-4-9-19;8-7(9,10)5-1-3-6(11)4-2-5/h2-5,7-9,11,13-15,23,25-26H,6,10,12,16-17,28H2,1H3;1-4,11H.
What are the key properties of N-(8-amino-5,6,7,8-tetrahydronaphthalen-2-yl)-N-[(6-methyl-2-pyridinyl)methyl]-2-phenylcyclopropane-1-carboxamide;4-(trifluoromethyl)benzenethiol?
N-(8-amino-5,6,7,8-tetrahydronaphthalen-2-yl)-N-[(6-methyl-2-pyridinyl)methyl]-2-phenylcyclopropane-1-carboxamide;4-(trifluoromethyl)benzenethiol has a molecular weight of 589.73 g/mol, XLogP of 8.06, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(8-amino-5,6,7,8-tetrahydronaphthalen-2-yl)-N-[(6-methyl-2-pyridinyl)methyl]-2-phenylcyclopropane-1-carboxamide;4-(trifluoromethyl)benzenethiol is sourced from PubChem (CID 142111409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).