N-(3-aminopropyl)-N-[1-(1-benzyl-5-cyano-4-methyl-6-oxopyrimidin-2-yl)-2-methylpropyl]-4-fluoro-3-(trifluoromethyl)benzamide

C28H29F4N5O2 — CID 21076895

IUPACN-(3-aminopropyl)-N-[1-(1-benzyl-5-cyano-4-methyl-6-oxopyrimidin-2-yl)-2-methylpropyl]-4-fluoro-3-(trifluoromethyl)benzamide
SMILESCc1nc(C(C(C)C)N(CCCN)C(=O)c2ccc(F)c(C(F)(F)F)c2)n(Cc2ccccc2)c(=O)c1C#N
InChIInChI=1S/C28H29F4N5O2/c1-17(2)24(25-35-18(3)21(15-34)27(39)37(25)16-19-8-5-4-6-9-19)36(13-7-12-33)26(38)20-10-11-23(29)22(14-20)28(30,31)32/h4-6,8-11,14,17,24H,7,12-13,16,33H2,1-3H3
InChIKeyLDNJZTQNIPAYCR-UHFFFAOYSA-N
MW543.57 g/mol
LogP4.82
Rot. Bonds9

About N-(3-aminopropyl)-N-[1-(1-benzyl-5-cyano-4-methyl-6-oxopyrimidin-2-yl)-2-methylpropyl]-4-fluoro-3-(trifluoromethyl)benzamide

N-(3-aminopropyl)-N-[1-(1-benzyl-5-cyano-4-methyl-6-oxopyrimidin-2-yl)-2-methylpropyl]-4-fluoro-3-(trifluoromethyl)benzamide (PubChem CID 21076895) has the molecular formula C28H29F4N5O2 and a molecular weight of 543.57 g/mol. Its IUPAC name is N-(3-aminopropyl)-N-[1-(1-benzyl-5-cyano-4-methyl-6-oxopyrimidin-2-yl)-2-methylpropyl]-4-fluoro-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-(3-aminopropyl)-N-[1-(1-benzyl-5-cyano-4-methyl-6-oxopyrimidin-2-yl)-2-methylpropyl]-4-fluoro-3-(trifluoromethyl)benzamide
PubChem CID21076895
Molecular FormulaC28H29F4N5O2
Molecular Weight543.57 g/mol
Exact Mass543.23
IUPAC NameN-(3-aminopropyl)-N-[1-(1-benzyl-5-cyano-4-methyl-6-oxopyrimidin-2-yl)-2-methylpropyl]-4-fluoro-3-(trifluoromethyl)benzamide
SMILESCc1nc(C(C(C)C)N(CCCN)C(=O)c2ccc(F)c(C(F)(F)F)c2)n(Cc2ccccc2)c(=O)c1C#N
InChIInChI=1S/C28H29F4N5O2/c1-17(2)24(25-35-18(3)21(15-34)27(39)37(25)16-19-8-5-4-6-9-19)36(13-7-12-33)26(38)20-10-11-23(29)22(14-20)28(30,31)32/h4-6,8-11,14,17,24H,7,12-13,16,33H2,1-3H3
InChIKeyLDNJZTQNIPAYCR-UHFFFAOYSA-N
XLogP4.82
TPSA105.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.57
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(3-aminopropyl)-N-[1-(1-benzyl-5-cyano-4-methyl-6-oxopyrimidin-2-yl)-2-methylpropyl]-4-fluoro-3-(trifluoromethyl)benzamide?
The IUPAC name of N-(3-aminopropyl)-N-[1-(1-benzyl-5-cyano-4-methyl-6-oxopyrimidin-2-yl)-2-methylpropyl]-4-fluoro-3-(trifluoromethyl)benzamide (CID 21076895) is N-(3-aminopropyl)-N-[1-(1-benzyl-5-cyano-4-methyl-6-oxopyrimidin-2-yl)-2-methylpropyl]-4-fluoro-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-(3-aminopropyl)-N-[1-(1-benzyl-5-cyano-4-methyl-6-oxopyrimidin-2-yl)-2-methylpropyl]-4-fluoro-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-(3-aminopropyl)-N-[1-(1-benzyl-5-cyano-4-methyl-6-oxopyrimidin-2-yl)-2-methylpropyl]-4-fluoro-3-(trifluoromethyl)benzamide is Cc1nc(C(C(C)C)N(CCCN)C(=O)c2ccc(F)c(C(F)(F)F)c2)n(Cc2ccccc2)c(=O)c1C#N.
What is the InChIKey of N-(3-aminopropyl)-N-[1-(1-benzyl-5-cyano-4-methyl-6-oxopyrimidin-2-yl)-2-methylpropyl]-4-fluoro-3-(trifluoromethyl)benzamide?
The InChIKey is LDNJZTQNIPAYCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F4N5O2/c1-17(2)24(25-35-18(3)21(15-34)27(39)37(25)16-19-8-5-4-6-9-19)36(13-7-12-33)26(38)20-10-11-23(29)22(14-20)28(30,31)32/h4-6,8-11,14,17,24H,7,12-13,16,33H2,1-3H3.
What are the key properties of N-(3-aminopropyl)-N-[1-(1-benzyl-5-cyano-4-methyl-6-oxopyrimidin-2-yl)-2-methylpropyl]-4-fluoro-3-(trifluoromethyl)benzamide?
N-(3-aminopropyl)-N-[1-(1-benzyl-5-cyano-4-methyl-6-oxopyrimidin-2-yl)-2-methylpropyl]-4-fluoro-3-(trifluoromethyl)benzamide has a molecular weight of 543.57 g/mol, XLogP of 4.82, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminopropyl)-N-[1-(1-benzyl-5-cyano-4-methyl-6-oxopyrimidin-2-yl)-2-methylpropyl]-4-fluoro-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 21076895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).