benzyl N-[6-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-2-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]pyrimidin-5-yl]carbamate

C28H25F6N5O6 — CID 10371949

IUPACbenzyl N-[6-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-2-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]pyrimidin-5-yl]carbamate
SMILESCC(C)C(NC(=O)Cn1c(-c2ccc(NC(=O)C(F)(F)F)cc2)ncc(NC(=O)OCc2ccccc2)c1=O)C(=O)C(F)(F)F
InChIInChI=1S/C28H25F6N5O6/c1-15(2)21(22(41)27(29,30)31)38-20(40)13-39-23(17-8-10-18(11-9-17)36-25(43)28(32,33)34)35-12-19(24(39)42)37-26(44)45-14-16-6-4-3-5-7-16/h3-12,15,21H,13-14H2,1-2H3,(H,36,43)(H,37,44)(H,38,40)
InChIKeyFHTWBDGPAKXUKP-UHFFFAOYSA-N
MW641.53 g/mol
LogP4.43
Rot. Bonds10

About benzyl N-[6-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-2-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]pyrimidin-5-yl]carbamate

benzyl N-[6-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-2-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]pyrimidin-5-yl]carbamate (PubChem CID 10371949) has the molecular formula C28H25F6N5O6 and a molecular weight of 641.53 g/mol. Its IUPAC name is benzyl N-[6-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-2-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]pyrimidin-5-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[6-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-2-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]pyrimidin-5-yl]carbamate
PubChem CID10371949
Molecular FormulaC28H25F6N5O6
Molecular Weight641.53 g/mol
Exact Mass641.17
IUPAC Namebenzyl N-[6-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-2-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]pyrimidin-5-yl]carbamate
SMILESCC(C)C(NC(=O)Cn1c(-c2ccc(NC(=O)C(F)(F)F)cc2)ncc(NC(=O)OCc2ccccc2)c1=O)C(=O)C(F)(F)F
InChIInChI=1S/C28H25F6N5O6/c1-15(2)21(22(41)27(29,30)31)38-20(40)13-39-23(17-8-10-18(11-9-17)36-25(43)28(32,33)34)35-12-19(24(39)42)37-26(44)45-14-16-6-4-3-5-7-16/h3-12,15,21H,13-14H2,1-2H3,(H,36,43)(H,37,44)(H,38,40)
InChIKeyFHTWBDGPAKXUKP-UHFFFAOYSA-N
XLogP4.43
TPSA148.49 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500641.53
LogP ≤ 54.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze benzyl N-[6-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-2-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]pyrimidin-5-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[6-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-2-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]pyrimidin-5-yl]carbamate?
The IUPAC name of benzyl N-[6-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-2-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]pyrimidin-5-yl]carbamate (CID 10371949) is benzyl N-[6-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-2-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]pyrimidin-5-yl]carbamate.
What is the SMILES notation for benzyl N-[6-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-2-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]pyrimidin-5-yl]carbamate?
The canonical SMILES for benzyl N-[6-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-2-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]pyrimidin-5-yl]carbamate is CC(C)C(NC(=O)Cn1c(-c2ccc(NC(=O)C(F)(F)F)cc2)ncc(NC(=O)OCc2ccccc2)c1=O)C(=O)C(F)(F)F.
What is the InChIKey of benzyl N-[6-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-2-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]pyrimidin-5-yl]carbamate?
The InChIKey is FHTWBDGPAKXUKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F6N5O6/c1-15(2)21(22(41)27(29,30)31)38-20(40)13-39-23(17-8-10-18(11-9-17)36-25(43)28(32,33)34)35-12-19(24(39)42)37-26(44)45-14-16-6-4-3-5-7-16/h3-12,15,21H,13-14H2,1-2H3,(H,36,43)(H,37,44)(H,38,40).
What are the key properties of benzyl N-[6-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-2-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]pyrimidin-5-yl]carbamate?
benzyl N-[6-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-2-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]pyrimidin-5-yl]carbamate has a molecular weight of 641.53 g/mol, XLogP of 4.43, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[6-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-2-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]pyrimidin-5-yl]carbamate is sourced from PubChem (CID 10371949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).