tert-butyl-[2-[(5-cyanopyrimidin-2-yl)amino]-2-[4-(trifluoromethoxy)phenyl]ethyl]carbamic acid

C19H20F3N5O3 — CID 135321132

IUPACtert-butyl-[2-[(5-cyanopyrimidin-2-yl)amino]-2-[4-(trifluoromethoxy)phenyl]ethyl]carbamic acid
SMILESCC(C)(C)N(CC(Nc1ncc(C#N)cn1)c1ccc(OC(F)(F)F)cc1)C(=O)O
InChIInChI=1S/C19H20F3N5O3/c1-18(2,3)27(17(28)29)11-15(26-16-24-9-12(8-23)10-25-16)13-4-6-14(7-5-13)30-19(20,21)22/h4-7,9-10,15H,11H2,1-3H3,(H,28,29)(H,24,25,26)
InChIKeyMPMOOFVLHXNLMF-UHFFFAOYSA-N
MW423.40 g/mol
LogP4.18
Rot. Bonds6

About tert-butyl-[2-[(5-cyanopyrimidin-2-yl)amino]-2-[4-(trifluoromethoxy)phenyl]ethyl]carbamic acid

tert-butyl-[2-[(5-cyanopyrimidin-2-yl)amino]-2-[4-(trifluoromethoxy)phenyl]ethyl]carbamic acid (PubChem CID 135321132) has the molecular formula C19H20F3N5O3 and a molecular weight of 423.40 g/mol. Its IUPAC name is tert-butyl-[2-[(5-cyanopyrimidin-2-yl)amino]-2-[4-(trifluoromethoxy)phenyl]ethyl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[2-[(5-cyanopyrimidin-2-yl)amino]-2-[4-(trifluoromethoxy)phenyl]ethyl]carbamic acid
PubChem CID135321132
Molecular FormulaC19H20F3N5O3
Molecular Weight423.40 g/mol
Exact Mass423.15
IUPAC Nametert-butyl-[2-[(5-cyanopyrimidin-2-yl)amino]-2-[4-(trifluoromethoxy)phenyl]ethyl]carbamic acid
SMILESCC(C)(C)N(CC(Nc1ncc(C#N)cn1)c1ccc(OC(F)(F)F)cc1)C(=O)O
InChIInChI=1S/C19H20F3N5O3/c1-18(2,3)27(17(28)29)11-15(26-16-24-9-12(8-23)10-25-16)13-4-6-14(7-5-13)30-19(20,21)22/h4-7,9-10,15H,11H2,1-3H3,(H,28,29)(H,24,25,26)
InChIKeyMPMOOFVLHXNLMF-UHFFFAOYSA-N
XLogP4.18
TPSA111.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.40
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl-[cyano-[4-(trifluoromethoxy)phenyl]methyl]carbamic acid
CID 118006695
N-[2-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]pyrimidin-2-yl]amino]-2-[4-(trifluoromethoxy)phenyl]ethyl]-N-methylmethanesulfonamide
CID 135320866
3-(propylamino)-3-[4-(trifluoromethoxy)phenyl]propanoic acid
CID 65235458
N'-cyclopropylsulfanyl-N-[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]pyrimidin-2-yl]-N'-methyl-1-[4-(trifluoromethoxy)phenyl]ethane-1,2-diamine
CID 142425665
2-[hydroxy-[4-(trifluoromethoxy)phenyl]methyl]-2-methylbutanenitrile
CID 79136280
tert-butyl-[2-hydroxy-1-[4-(trifluoromethoxy)phenyl]ethyl]carbamic acid
CID 118007201
N-[3-[(5-cyanopyrimidin-2-yl)amino]-3-(4-fluorophenyl)propyl]methanesulfonamide
CID 135321281
tert-butyl-[2-[(5-cyano-2-pyridinyl)-ethylamino]ethyl]carbamic acid
CID 175931430
2-[[2-amino-1-(2,4-difluorophenyl)ethyl]amino]pyrimidine-5-carbonitrile;2,2,2-trifluoroacetic acid
CID 135321035
(1R)-N-methyl-1-[4-(trifluoromethoxy)phenyl]propan-1-amine
CID 141191403
2-[4-[1-[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]amino]propan-2-yl]phenoxy]-2-methylpropanoic acid
CID 59643321
3-[(2,4-dimethyl-1,3-oxazole-5-carbonyl)amino]-3-[4-(trifluoromethoxy)phenyl]propanoic acid
CID 119189892

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[2-[(5-cyanopyrimidin-2-yl)amino]-2-[4-(trifluoromethoxy)phenyl]ethyl]carbamic acid?
The IUPAC name of tert-butyl-[2-[(5-cyanopyrimidin-2-yl)amino]-2-[4-(trifluoromethoxy)phenyl]ethyl]carbamic acid (CID 135321132) is tert-butyl-[2-[(5-cyanopyrimidin-2-yl)amino]-2-[4-(trifluoromethoxy)phenyl]ethyl]carbamic acid.
What is the SMILES notation for tert-butyl-[2-[(5-cyanopyrimidin-2-yl)amino]-2-[4-(trifluoromethoxy)phenyl]ethyl]carbamic acid?
The canonical SMILES for tert-butyl-[2-[(5-cyanopyrimidin-2-yl)amino]-2-[4-(trifluoromethoxy)phenyl]ethyl]carbamic acid is CC(C)(C)N(CC(Nc1ncc(C#N)cn1)c1ccc(OC(F)(F)F)cc1)C(=O)O.
What is the InChIKey of tert-butyl-[2-[(5-cyanopyrimidin-2-yl)amino]-2-[4-(trifluoromethoxy)phenyl]ethyl]carbamic acid?
The InChIKey is MPMOOFVLHXNLMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F3N5O3/c1-18(2,3)27(17(28)29)11-15(26-16-24-9-12(8-23)10-25-16)13-4-6-14(7-5-13)30-19(20,21)22/h4-7,9-10,15H,11H2,1-3H3,(H,28,29)(H,24,25,26).
What are the key properties of tert-butyl-[2-[(5-cyanopyrimidin-2-yl)amino]-2-[4-(trifluoromethoxy)phenyl]ethyl]carbamic acid?
tert-butyl-[2-[(5-cyanopyrimidin-2-yl)amino]-2-[4-(trifluoromethoxy)phenyl]ethyl]carbamic acid has a molecular weight of 423.40 g/mol, XLogP of 4.18, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[2-[(5-cyanopyrimidin-2-yl)amino]-2-[4-(trifluoromethoxy)phenyl]ethyl]carbamic acid is sourced from PubChem (CID 135321132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).