tert-butyl N-[(2S)-1-oxo-1-[[2-[3-(trifluoromethoxy)anilino]-3-pyridinyl]amino]propan-2-yl]carbamate

C20H23F3N4O4 — CID 70981965

IUPACtert-butyl N-[(2S)-1-oxo-1-[[2-[3-(trifluoromethoxy)anilino]-3-pyridinyl]amino]propan-2-yl]carbamate
SMILESC[C@H](NC(=O)OC(C)(C)C)C(=O)Nc1cccnc1Nc1cccc(OC(F)(F)F)c1
InChIInChI=1S/C20H23F3N4O4/c1-12(25-18(29)31-19(2,3)4)17(28)27-15-9-6-10-24-16(15)26-13-7-5-8-14(11-13)30-20(21,22)23/h5-12H,1-4H3,(H,24,26)(H,25,29)(H,27,28)/t12-/m0/s1
InChIKeyYFSYMXNHKDRAMH-LBPRGKRZSA-N
MW440.42 g/mol
LogP4.58
Rot. Bonds6

About tert-butyl N-[(2S)-1-oxo-1-[[2-[3-(trifluoromethoxy)anilino]-3-pyridinyl]amino]propan-2-yl]carbamate

tert-butyl N-[(2S)-1-oxo-1-[[2-[3-(trifluoromethoxy)anilino]-3-pyridinyl]amino]propan-2-yl]carbamate (PubChem CID 70981965) has the molecular formula C20H23F3N4O4 and a molecular weight of 440.42 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-oxo-1-[[2-[3-(trifluoromethoxy)anilino]-3-pyridinyl]amino]propan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-oxo-1-[[2-[3-(trifluoromethoxy)anilino]-3-pyridinyl]amino]propan-2-yl]carbamate
PubChem CID70981965
Molecular FormulaC20H23F3N4O4
Molecular Weight440.42 g/mol
Exact Mass440.17
IUPAC Nametert-butyl N-[(2S)-1-oxo-1-[[2-[3-(trifluoromethoxy)anilino]-3-pyridinyl]amino]propan-2-yl]carbamate
SMILESC[C@H](NC(=O)OC(C)(C)C)C(=O)Nc1cccnc1Nc1cccc(OC(F)(F)F)c1
InChIInChI=1S/C20H23F3N4O4/c1-12(25-18(29)31-19(2,3)4)17(28)27-15-9-6-10-24-16(15)26-13-7-5-8-14(11-13)30-20(21,22)23/h5-12H,1-4H3,(H,24,26)(H,25,29)(H,27,28)/t12-/m0/s1
InChIKeyYFSYMXNHKDRAMH-LBPRGKRZSA-N
XLogP4.58
TPSA101.58 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.42
LogP ≤ 54.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[(2S)-1-oxo-1-[[2-[3-(trifluoromethoxy)anilino]-3-pyridinyl]amino]propan-2-yl]carbamate with MolForge

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Related Compounds

tert-butyl N-[1-oxo-1-[[2-[3-(trifluoromethoxy)anilino]-3-pyridinyl]amino]propan-2-yl]carbamate
CID 70981962
tert-butyl N-[1-(2-anilino-4-fluoroanilino)-1-oxopropan-2-yl]carbamate
CID 77456384
2-N-[3-(trifluoromethoxy)phenyl]pyridine-2,3-diamine
CID 29067513
(2S)-2-(methylamino)-N-[3-(trifluoromethoxy)phenyl]propanamide
CID 68650128
3-bromo-N-[3-(trifluoromethoxy)phenyl]pyridin-2-amine
CID 63462667
tert-butyl N-[1-(2-anilino-3-bromoanilino)-1-oxopropan-2-yl]carbamate
CID 77456294
tert-butyl N-[(2S)-1-[4-fluoro-2-[3-(methylcarbamoyl)anilino]anilino]-1-oxopropan-2-yl]carbamate
CID 67432278
methyl 3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]benzoate
CID 11110067
2-(3-methoxyanilino)-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide
CID 23632895
tert-butyl N-[3-oxo-3-[3-(trifluoromethoxy)anilino]propyl]carbamate
CID 38207855
tert-butyl N-[1-(3,5-dimethylanilino)-1-oxopropan-2-yl]carbamate
CID 14440786
tert-butyl N-[(2R)-1-(3,5-dimethylanilino)-1-oxopropan-2-yl]carbamate
CID 14440788

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-oxo-1-[[2-[3-(trifluoromethoxy)anilino]-3-pyridinyl]amino]propan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-oxo-1-[[2-[3-(trifluoromethoxy)anilino]-3-pyridinyl]amino]propan-2-yl]carbamate (CID 70981965) is tert-butyl N-[(2S)-1-oxo-1-[[2-[3-(trifluoromethoxy)anilino]-3-pyridinyl]amino]propan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-oxo-1-[[2-[3-(trifluoromethoxy)anilino]-3-pyridinyl]amino]propan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-oxo-1-[[2-[3-(trifluoromethoxy)anilino]-3-pyridinyl]amino]propan-2-yl]carbamate is C[C@H](NC(=O)OC(C)(C)C)C(=O)Nc1cccnc1Nc1cccc(OC(F)(F)F)c1.
What is the InChIKey of tert-butyl N-[(2S)-1-oxo-1-[[2-[3-(trifluoromethoxy)anilino]-3-pyridinyl]amino]propan-2-yl]carbamate?
The InChIKey is YFSYMXNHKDRAMH-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H23F3N4O4/c1-12(25-18(29)31-19(2,3)4)17(28)27-15-9-6-10-24-16(15)26-13-7-5-8-14(11-13)30-20(21,22)23/h5-12H,1-4H3,(H,24,26)(H,25,29)(H,27,28)/t12-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-oxo-1-[[2-[3-(trifluoromethoxy)anilino]-3-pyridinyl]amino]propan-2-yl]carbamate?
tert-butyl N-[(2S)-1-oxo-1-[[2-[3-(trifluoromethoxy)anilino]-3-pyridinyl]amino]propan-2-yl]carbamate has a molecular weight of 440.42 g/mol, XLogP of 4.58, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-oxo-1-[[2-[3-(trifluoromethoxy)anilino]-3-pyridinyl]amino]propan-2-yl]carbamate is sourced from PubChem (CID 70981965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).