N-(2-aminoethyl)-2-[1-[(4-fluorophenyl)methylsulfanyl]ethenyl-(2-prop-1-en-2-ylcyclopenten-1-yl)amino]-N-[[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]acetamide;methanethiol

C35H40F4N4OS2 — CID 142080928

IUPACN-(2-aminoethyl)-2-[1-[(4-fluorophenyl)methylsulfanyl]ethenyl-(2-prop-1-en-2-ylcyclopenten-1-yl)amino]-N-[[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]acetamide;methanethiol
SMILESC=C(C)C1=C(N(CC(=O)N(CCN)Cc2ccc(-c3ccc(C(F)(F)F)cc3)nc2)C(=C)SCc2ccc(F)cc2)CCC1.CS
InChIInChI=1S/C34H36F4N4OS.CH4S/c1-23(2)30-5-4-6-32(30)42(24(3)44-22-25-7-14-29(35)15-8-25)21-33(43)41(18-17-39)20-26-9-16-31(40-19-26)27-10-12-28(13-11-27)34(36,37)38;1-2/h7-16,19H,1,3-6,17-18,20-22,39H2,2H3;2H,1H3
InChIKeyHNLPUQJWIARBLK-UHFFFAOYSA-N
MW672.86 g/mol
LogP8.46
Rot. Bonds13

About N-(2-aminoethyl)-2-[1-[(4-fluorophenyl)methylsulfanyl]ethenyl-(2-prop-1-en-2-ylcyclopenten-1-yl)amino]-N-[[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]acetamide;methanethiol

N-(2-aminoethyl)-2-[1-[(4-fluorophenyl)methylsulfanyl]ethenyl-(2-prop-1-en-2-ylcyclopenten-1-yl)amino]-N-[[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]acetamide;methanethiol (PubChem CID 142080928) has the molecular formula C35H40F4N4OS2 and a molecular weight of 672.86 g/mol. Its IUPAC name is N-(2-aminoethyl)-2-[1-[(4-fluorophenyl)methylsulfanyl]ethenyl-(2-prop-1-en-2-ylcyclopenten-1-yl)amino]-N-[[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]acetamide;methanethiol.

Molecular Properties

Compound NameN-(2-aminoethyl)-2-[1-[(4-fluorophenyl)methylsulfanyl]ethenyl-(2-prop-1-en-2-ylcyclopenten-1-yl)amino]-N-[[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]acetamide;methanethiol
PubChem CID142080928
Molecular FormulaC35H40F4N4OS2
Molecular Weight672.86 g/mol
Exact Mass672.26
IUPAC NameN-(2-aminoethyl)-2-[1-[(4-fluorophenyl)methylsulfanyl]ethenyl-(2-prop-1-en-2-ylcyclopenten-1-yl)amino]-N-[[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]acetamide;methanethiol
SMILESC=C(C)C1=C(N(CC(=O)N(CCN)Cc2ccc(-c3ccc(C(F)(F)F)cc3)nc2)C(=C)SCc2ccc(F)cc2)CCC1.CS
InChIInChI=1S/C34H36F4N4OS.CH4S/c1-23(2)30-5-4-6-32(30)42(24(3)44-22-25-7-14-29(35)15-8-25)21-33(43)41(18-17-39)20-26-9-16-31(40-19-26)27-10-12-28(13-11-27)34(36,37)38;1-2/h7-16,19H,1,3-6,17-18,20-22,39H2,2H3;2H,1H3
InChIKeyHNLPUQJWIARBLK-UHFFFAOYSA-N
XLogP8.46
TPSA62.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.86
LogP ≤ 58.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-(2-aminoethyl)-2-[1-[(4-fluorophenyl)methylsulfanyl]ethenyl-(2-prop-1-en-2-ylcyclopenten-1-yl)amino]-N-[[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]acetamide;methanethiol with MolForge

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Related Compounds

2-[(2-acetylcyclopenten-1-yl)-[4-(4-chlorophenyl)but-1-en-2-yl]amino]-N-[2-(diethylamino)ethyl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;ethane
CID 142134562
N-(2-aminoethyl)-2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide
CID 118012069
N-[2-(dimethylamino)ethyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-5-[(1-methylpyrazol-4-yl)methyl]-4-oxopyrimidin-1-yl]-N-[[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]acetamide
CID 23395773
N,N-dimethyl-3-[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]propan-1-amine
CID 170866049
3-amino-N-[2-(dimethylamino)ethyl]-N-[[4-(trifluoromethyl)phenyl]methyl]butanamide
CID 120873187
N-[2-(diethylamino)ethyl]-N-[[2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]methyl]acetamide
CID 173269048
diethyl-[2-[[2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]acetyl]-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]amino]ethyl]-methylazanium bromide
CID 66546017
4-[5-(aminomethyl)-2-pyridinyl]-N-(4-fluorophenyl)benzamide;2,2,2-trifluoroacetic acid
CID 172895144
2,2-dideuterio-2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]-N-[1,1,2,2-tetradeuterio-2-(diethylamino)ethyl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide
CID 58546221
N-[2-[bis(1,1-dideuterioethyl)amino]-1,1,2,2-tetradeuterioethyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide
CID 54770137
2-[2-[(4-fluorophenyl)methylsulfanyl]-5-methyl-4-oxopyrimidin-1-yl]-N-(2-piperidin-1-ylethyl)-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide
CID 18768386
(2R)-2-amino-N-[2-(dimethylamino)ethyl]-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide;hydrochloride
CID 120873188

Frequently Asked Questions

What is the IUPAC name of N-(2-aminoethyl)-2-[1-[(4-fluorophenyl)methylsulfanyl]ethenyl-(2-prop-1-en-2-ylcyclopenten-1-yl)amino]-N-[[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]acetamide;methanethiol?
The IUPAC name of N-(2-aminoethyl)-2-[1-[(4-fluorophenyl)methylsulfanyl]ethenyl-(2-prop-1-en-2-ylcyclopenten-1-yl)amino]-N-[[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]acetamide;methanethiol (CID 142080928) is N-(2-aminoethyl)-2-[1-[(4-fluorophenyl)methylsulfanyl]ethenyl-(2-prop-1-en-2-ylcyclopenten-1-yl)amino]-N-[[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]acetamide;methanethiol.
What is the SMILES notation for N-(2-aminoethyl)-2-[1-[(4-fluorophenyl)methylsulfanyl]ethenyl-(2-prop-1-en-2-ylcyclopenten-1-yl)amino]-N-[[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]acetamide;methanethiol?
The canonical SMILES for N-(2-aminoethyl)-2-[1-[(4-fluorophenyl)methylsulfanyl]ethenyl-(2-prop-1-en-2-ylcyclopenten-1-yl)amino]-N-[[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]acetamide;methanethiol is C=C(C)C1=C(N(CC(=O)N(CCN)Cc2ccc(-c3ccc(C(F)(F)F)cc3)nc2)C(=C)SCc2ccc(F)cc2)CCC1.CS.
What is the InChIKey of N-(2-aminoethyl)-2-[1-[(4-fluorophenyl)methylsulfanyl]ethenyl-(2-prop-1-en-2-ylcyclopenten-1-yl)amino]-N-[[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]acetamide;methanethiol?
The InChIKey is HNLPUQJWIARBLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36F4N4OS.CH4S/c1-23(2)30-5-4-6-32(30)42(24(3)44-22-25-7-14-29(35)15-8-25)21-33(43)41(18-17-39)20-26-9-16-31(40-19-26)27-10-12-28(13-11-27)34(36,37)38;1-2/h7-16,19H,1,3-6,17-18,20-22,39H2,2H3;2H,1H3.
What are the key properties of N-(2-aminoethyl)-2-[1-[(4-fluorophenyl)methylsulfanyl]ethenyl-(2-prop-1-en-2-ylcyclopenten-1-yl)amino]-N-[[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]acetamide;methanethiol?
N-(2-aminoethyl)-2-[1-[(4-fluorophenyl)methylsulfanyl]ethenyl-(2-prop-1-en-2-ylcyclopenten-1-yl)amino]-N-[[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]acetamide;methanethiol has a molecular weight of 672.86 g/mol, XLogP of 8.46, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminoethyl)-2-[1-[(4-fluorophenyl)methylsulfanyl]ethenyl-(2-prop-1-en-2-ylcyclopenten-1-yl)amino]-N-[[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]acetamide;methanethiol is sourced from PubChem (CID 142080928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).