N-(2-aminoethyl)-2-[2-[(4-fluorophenyl)methylsulfanyl]-4-methylidene-5-(2-methylpropyl)pyrimidin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide

C34H36F4N4OS — CID 142080943

IUPACN-(2-aminoethyl)-2-[2-[(4-fluorophenyl)methylsulfanyl]-4-methylidene-5-(2-methylpropyl)pyrimidin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide
SMILESC=C1N=C(SCc2ccc(F)cc2)N(CC(=O)N(CCN)Cc2ccc(-c3ccc(C(F)(F)F)cc3)cc2)C=C1CC(C)C
InChIInChI=1S/C34H36F4N4OS/c1-23(2)18-29-20-42(33(40-24(29)3)44-22-26-6-14-31(35)15-7-26)21-32(43)41(17-16-39)19-25-4-8-27(9-5-25)28-10-12-30(13-11-28)34(36,37)38/h4-15,20,23H,3,16-19,21-22,39H2,1-2H3
InChIKeyVBQCDUJJTQSGDQ-UHFFFAOYSA-N
MW624.75 g/mol
LogP7.85
Rot. Bonds11

About N-(2-aminoethyl)-2-[2-[(4-fluorophenyl)methylsulfanyl]-4-methylidene-5-(2-methylpropyl)pyrimidin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide

N-(2-aminoethyl)-2-[2-[(4-fluorophenyl)methylsulfanyl]-4-methylidene-5-(2-methylpropyl)pyrimidin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide (PubChem CID 142080943) has the molecular formula C34H36F4N4OS and a molecular weight of 624.75 g/mol. Its IUPAC name is N-(2-aminoethyl)-2-[2-[(4-fluorophenyl)methylsulfanyl]-4-methylidene-5-(2-methylpropyl)pyrimidin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide.

Molecular Properties

Compound NameN-(2-aminoethyl)-2-[2-[(4-fluorophenyl)methylsulfanyl]-4-methylidene-5-(2-methylpropyl)pyrimidin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide
PubChem CID142080943
Molecular FormulaC34H36F4N4OS
Molecular Weight624.75 g/mol
Exact Mass624.25
IUPAC NameN-(2-aminoethyl)-2-[2-[(4-fluorophenyl)methylsulfanyl]-4-methylidene-5-(2-methylpropyl)pyrimidin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide
SMILESC=C1N=C(SCc2ccc(F)cc2)N(CC(=O)N(CCN)Cc2ccc(-c3ccc(C(F)(F)F)cc3)cc2)C=C1CC(C)C
InChIInChI=1S/C34H36F4N4OS/c1-23(2)18-29-20-42(33(40-24(29)3)44-22-26-6-14-31(35)15-7-26)21-32(43)41(17-16-39)19-25-4-8-27(9-5-25)28-10-12-30(13-11-28)34(36,37)38/h4-15,20,23H,3,16-19,21-22,39H2,1-2H3
InChIKeyVBQCDUJJTQSGDQ-UHFFFAOYSA-N
XLogP7.85
TPSA61.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.75
LogP ≤ 57.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(2-aminoethyl)-2-[2-[(4-fluorophenyl)methylsulfanyl]-4-methylidene-5-(2-methylpropyl)pyrimidin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide?
The IUPAC name of N-(2-aminoethyl)-2-[2-[(4-fluorophenyl)methylsulfanyl]-4-methylidene-5-(2-methylpropyl)pyrimidin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide (CID 142080943) is N-(2-aminoethyl)-2-[2-[(4-fluorophenyl)methylsulfanyl]-4-methylidene-5-(2-methylpropyl)pyrimidin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide.
What is the SMILES notation for N-(2-aminoethyl)-2-[2-[(4-fluorophenyl)methylsulfanyl]-4-methylidene-5-(2-methylpropyl)pyrimidin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide?
The canonical SMILES for N-(2-aminoethyl)-2-[2-[(4-fluorophenyl)methylsulfanyl]-4-methylidene-5-(2-methylpropyl)pyrimidin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide is C=C1N=C(SCc2ccc(F)cc2)N(CC(=O)N(CCN)Cc2ccc(-c3ccc(C(F)(F)F)cc3)cc2)C=C1CC(C)C.
What is the InChIKey of N-(2-aminoethyl)-2-[2-[(4-fluorophenyl)methylsulfanyl]-4-methylidene-5-(2-methylpropyl)pyrimidin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide?
The InChIKey is VBQCDUJJTQSGDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36F4N4OS/c1-23(2)18-29-20-42(33(40-24(29)3)44-22-26-6-14-31(35)15-7-26)21-32(43)41(17-16-39)19-25-4-8-27(9-5-25)28-10-12-30(13-11-28)34(36,37)38/h4-15,20,23H,3,16-19,21-22,39H2,1-2H3.
What are the key properties of N-(2-aminoethyl)-2-[2-[(4-fluorophenyl)methylsulfanyl]-4-methylidene-5-(2-methylpropyl)pyrimidin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide?
N-(2-aminoethyl)-2-[2-[(4-fluorophenyl)methylsulfanyl]-4-methylidene-5-(2-methylpropyl)pyrimidin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide has a molecular weight of 624.75 g/mol, XLogP of 7.85, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminoethyl)-2-[2-[(4-fluorophenyl)methylsulfanyl]-4-methylidene-5-(2-methylpropyl)pyrimidin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide is sourced from PubChem (CID 142080943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).