N-[3-[[(6-aminopyrimidin-4-yl)-(oxolan-2-ylmethyl)carbamoyl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide

C25H25F3N6O3 — CID 11511874

IUPACN-[3-[[(6-aminopyrimidin-4-yl)-(oxolan-2-ylmethyl)carbamoyl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide
SMILESCc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1NC(=O)N(CC1CCCO1)c1cc(N)ncn1
InChIInChI=1S/C25H25F3N6O3/c1-15-7-8-18(32-23(35)16-4-2-5-17(10-16)25(26,27)28)11-20(15)33-24(36)34(13-19-6-3-9-37-19)22-12-21(29)30-14-31-22/h2,4-5,7-8,10-12,14,19H,3,6,9,13H2,1H3,(H,32,35)(H,33,36)(H2,29,30,31)
InChIKeyYSTNHTIAMROAPB-UHFFFAOYSA-N
MW514.51 g/mol
LogP4.86
Rot. Bonds6

About N-[3-[[(6-aminopyrimidin-4-yl)-(oxolan-2-ylmethyl)carbamoyl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide

N-[3-[[(6-aminopyrimidin-4-yl)-(oxolan-2-ylmethyl)carbamoyl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide (PubChem CID 11511874) has the molecular formula C25H25F3N6O3 and a molecular weight of 514.51 g/mol. Its IUPAC name is N-[3-[[(6-aminopyrimidin-4-yl)-(oxolan-2-ylmethyl)carbamoyl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[3-[[(6-aminopyrimidin-4-yl)-(oxolan-2-ylmethyl)carbamoyl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide
PubChem CID11511874
Molecular FormulaC25H25F3N6O3
Molecular Weight514.51 g/mol
Exact Mass514.19
IUPAC NameN-[3-[[(6-aminopyrimidin-4-yl)-(oxolan-2-ylmethyl)carbamoyl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide
SMILESCc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1NC(=O)N(CC1CCCO1)c1cc(N)ncn1
InChIInChI=1S/C25H25F3N6O3/c1-15-7-8-18(32-23(35)16-4-2-5-17(10-16)25(26,27)28)11-20(15)33-24(36)34(13-19-6-3-9-37-19)22-12-21(29)30-14-31-22/h2,4-5,7-8,10-12,14,19H,3,6,9,13H2,1H3,(H,32,35)(H,33,36)(H2,29,30,31)
InChIKeyYSTNHTIAMROAPB-UHFFFAOYSA-N
XLogP4.86
TPSA122.47 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.51
LogP ≤ 54.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[(6-aminopyrimidin-4-yl)-(oxolan-2-ylmethyl)carbamoyl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[3-[[(6-aminopyrimidin-4-yl)-(oxolan-2-ylmethyl)carbamoyl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide (CID 11511874) is N-[3-[[(6-aminopyrimidin-4-yl)-(oxolan-2-ylmethyl)carbamoyl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[3-[[(6-aminopyrimidin-4-yl)-(oxolan-2-ylmethyl)carbamoyl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[3-[[(6-aminopyrimidin-4-yl)-(oxolan-2-ylmethyl)carbamoyl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide is Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1NC(=O)N(CC1CCCO1)c1cc(N)ncn1.
What is the InChIKey of N-[3-[[(6-aminopyrimidin-4-yl)-(oxolan-2-ylmethyl)carbamoyl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide?
The InChIKey is YSTNHTIAMROAPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F3N6O3/c1-15-7-8-18(32-23(35)16-4-2-5-17(10-16)25(26,27)28)11-20(15)33-24(36)34(13-19-6-3-9-37-19)22-12-21(29)30-14-31-22/h2,4-5,7-8,10-12,14,19H,3,6,9,13H2,1H3,(H,32,35)(H,33,36)(H2,29,30,31).
What are the key properties of N-[3-[[(6-aminopyrimidin-4-yl)-(oxolan-2-ylmethyl)carbamoyl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide?
N-[3-[[(6-aminopyrimidin-4-yl)-(oxolan-2-ylmethyl)carbamoyl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 514.51 g/mol, XLogP of 4.86, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[(6-aminopyrimidin-4-yl)-(oxolan-2-ylmethyl)carbamoyl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 11511874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).