benzyl N-[(2S)-4-fluoro-4-methyl-1-oxo-1-[[6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]methylamino]hexan-2-yl]carbamate

C27H28F4N4O4 — CID 122462346

IUPACbenzyl N-[(2S)-4-fluoro-4-methyl-1-oxo-1-[[6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]methylamino]hexan-2-yl]carbamate
SMILESCCC(C)(F)C[C@H](NC(=O)OCc1ccccc1)C(=O)NCc1cc(-c2ccc(OC(F)(F)F)cc2)ncn1
InChIInChI=1S/C27H28F4N4O4/c1-3-26(2,28)14-23(35-25(37)38-16-18-7-5-4-6-8-18)24(36)32-15-20-13-22(34-17-33-20)19-9-11-21(12-10-19)39-27(29,30)31/h4-13,17,23H,3,14-16H2,1-2H3,(H,32,36)(H,35,37)/t23-,26?/m0/s1
InChIKeyYLYJKJAMDFUNDL-ZZHFZYNASA-N
MW548.54 g/mol
LogP5.48
Rot. Bonds11

About benzyl N-[(2S)-4-fluoro-4-methyl-1-oxo-1-[[6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]methylamino]hexan-2-yl]carbamate

benzyl N-[(2S)-4-fluoro-4-methyl-1-oxo-1-[[6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]methylamino]hexan-2-yl]carbamate (PubChem CID 122462346) has the molecular formula C27H28F4N4O4 and a molecular weight of 548.54 g/mol. Its IUPAC name is benzyl N-[(2S)-4-fluoro-4-methyl-1-oxo-1-[[6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]methylamino]hexan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-4-fluoro-4-methyl-1-oxo-1-[[6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]methylamino]hexan-2-yl]carbamate
PubChem CID122462346
Molecular FormulaC27H28F4N4O4
Molecular Weight548.54 g/mol
Exact Mass548.20
IUPAC Namebenzyl N-[(2S)-4-fluoro-4-methyl-1-oxo-1-[[6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]methylamino]hexan-2-yl]carbamate
SMILESCCC(C)(F)C[C@H](NC(=O)OCc1ccccc1)C(=O)NCc1cc(-c2ccc(OC(F)(F)F)cc2)ncn1
InChIInChI=1S/C27H28F4N4O4/c1-3-26(2,28)14-23(35-25(37)38-16-18-7-5-4-6-8-18)24(36)32-15-20-13-22(34-17-33-20)19-9-11-21(12-10-19)39-27(29,30)31/h4-13,17,23H,3,14-16H2,1-2H3,(H,32,36)(H,35,37)/t23-,26?/m0/s1
InChIKeyYLYJKJAMDFUNDL-ZZHFZYNASA-N
XLogP5.48
TPSA102.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.54
LogP ≤ 55.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

benzyl (2S)-4-hydroxy-4-methyl-2-[[6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]methylcarbamoyl]pyrrolidine-1-carboxylate
CID 131748990
2-(4-methoxyphenoxy)-N-[(6-phenylpyrimidin-4-yl)methyl]propanamide
CID 122261886
4-hydroxy-4-methyl-N-[[6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide
CID 123512365
benzyl N-(1-amino-2,2,2-trifluoroethyl)carbamate
CID 45036579
2-(4-methoxyphenyl)-N-[(6-phenylpyrimidin-4-yl)methyl]acetamide
CID 122261746
(2S)-5,5,5-trifluoro-4,4-dimethyl-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 129067966
N-[[6-(4-fluorophenyl)pyrimidin-4-yl]methyl]-2-phenylbutanamide
CID 122262795
benzyl N-[1-(benzylamino)-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamate
CID 77420822
N-[[6-(4-methoxyphenyl)pyrimidin-4-yl]methyl]propanamide
CID 122262240
benzyl N-[1-(benzylamino)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate
CID 56694181
(2S)-4,4-difluoro-5-phenyl-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 66661204
benzyl N-[1-(benzylamino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 4805903

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-4-fluoro-4-methyl-1-oxo-1-[[6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]methylamino]hexan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-4-fluoro-4-methyl-1-oxo-1-[[6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]methylamino]hexan-2-yl]carbamate (CID 122462346) is benzyl N-[(2S)-4-fluoro-4-methyl-1-oxo-1-[[6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]methylamino]hexan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-4-fluoro-4-methyl-1-oxo-1-[[6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]methylamino]hexan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-4-fluoro-4-methyl-1-oxo-1-[[6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]methylamino]hexan-2-yl]carbamate is CCC(C)(F)C[C@H](NC(=O)OCc1ccccc1)C(=O)NCc1cc(-c2ccc(OC(F)(F)F)cc2)ncn1.
What is the InChIKey of benzyl N-[(2S)-4-fluoro-4-methyl-1-oxo-1-[[6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]methylamino]hexan-2-yl]carbamate?
The InChIKey is YLYJKJAMDFUNDL-ZZHFZYNASA-N. The full InChI is InChI=1S/C27H28F4N4O4/c1-3-26(2,28)14-23(35-25(37)38-16-18-7-5-4-6-8-18)24(36)32-15-20-13-22(34-17-33-20)19-9-11-21(12-10-19)39-27(29,30)31/h4-13,17,23H,3,14-16H2,1-2H3,(H,32,36)(H,35,37)/t23-,26?/m0/s1.
What are the key properties of benzyl N-[(2S)-4-fluoro-4-methyl-1-oxo-1-[[6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]methylamino]hexan-2-yl]carbamate?
benzyl N-[(2S)-4-fluoro-4-methyl-1-oxo-1-[[6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]methylamino]hexan-2-yl]carbamate has a molecular weight of 548.54 g/mol, XLogP of 5.48, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-4-fluoro-4-methyl-1-oxo-1-[[6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]methylamino]hexan-2-yl]carbamate is sourced from PubChem (CID 122462346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).