[(2S)-2-[(5-bromopyridine-2-carbonyl)amino]-3-[2-(trifluoromethyl)phenyl]propyl]-tert-butylcarbamic acid

C21H23BrF3N3O3 — CID 68600908

IUPAC[(2S)-2-[(5-bromopyridine-2-carbonyl)amino]-3-[2-(trifluoromethyl)phenyl]propyl]-tert-butylcarbamic acid
SMILESCC(C)(C)N(C[C@H](Cc1ccccc1C(F)(F)F)NC(=O)c1ccc(Br)cn1)C(=O)O
InChIInChI=1S/C21H23BrF3N3O3/c1-20(2,3)28(19(30)31)12-15(27-18(29)17-9-8-14(22)11-26-17)10-13-6-4-5-7-16(13)21(23,24)25/h4-9,11,15H,10,12H2,1-3H3,(H,27,29)(H,30,31)/t15-/m0/s1
InChIKeyDHDXRTIVLIOWND-HNNXBMFYSA-N
MW502.33 g/mol
LogP4.98
Rot. Bonds6

About [(2S)-2-[(5-bromopyridine-2-carbonyl)amino]-3-[2-(trifluoromethyl)phenyl]propyl]-tert-butylcarbamic acid

[(2S)-2-[(5-bromopyridine-2-carbonyl)amino]-3-[2-(trifluoromethyl)phenyl]propyl]-tert-butylcarbamic acid (PubChem CID 68600908) has the molecular formula C21H23BrF3N3O3 and a molecular weight of 502.33 g/mol. Its IUPAC name is [(2S)-2-[(5-bromopyridine-2-carbonyl)amino]-3-[2-(trifluoromethyl)phenyl]propyl]-tert-butylcarbamic acid.

Molecular Properties

Compound Name[(2S)-2-[(5-bromopyridine-2-carbonyl)amino]-3-[2-(trifluoromethyl)phenyl]propyl]-tert-butylcarbamic acid
PubChem CID68600908
Molecular FormulaC21H23BrF3N3O3
Molecular Weight502.33 g/mol
Exact Mass501.09
IUPAC Name[(2S)-2-[(5-bromopyridine-2-carbonyl)amino]-3-[2-(trifluoromethyl)phenyl]propyl]-tert-butylcarbamic acid
SMILESCC(C)(C)N(C[C@H](Cc1ccccc1C(F)(F)F)NC(=O)c1ccc(Br)cn1)C(=O)O
InChIInChI=1S/C21H23BrF3N3O3/c1-20(2,3)28(19(30)31)12-15(27-18(29)17-9-8-14(22)11-26-17)10-13-6-4-5-7-16(13)21(23,24)25/h4-9,11,15H,10,12H2,1-3H3,(H,27,29)(H,30,31)/t15-/m0/s1
InChIKeyDHDXRTIVLIOWND-HNNXBMFYSA-N
XLogP4.98
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.33
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[(5-bromopyridine-2-carbonyl)amino]-3-[2-(trifluoromethyl)phenyl]propyl]-tert-butylcarbamic acid?
The IUPAC name of [(2S)-2-[(5-bromopyridine-2-carbonyl)amino]-3-[2-(trifluoromethyl)phenyl]propyl]-tert-butylcarbamic acid (CID 68600908) is [(2S)-2-[(5-bromopyridine-2-carbonyl)amino]-3-[2-(trifluoromethyl)phenyl]propyl]-tert-butylcarbamic acid.
What is the SMILES notation for [(2S)-2-[(5-bromopyridine-2-carbonyl)amino]-3-[2-(trifluoromethyl)phenyl]propyl]-tert-butylcarbamic acid?
The canonical SMILES for [(2S)-2-[(5-bromopyridine-2-carbonyl)amino]-3-[2-(trifluoromethyl)phenyl]propyl]-tert-butylcarbamic acid is CC(C)(C)N(C[C@H](Cc1ccccc1C(F)(F)F)NC(=O)c1ccc(Br)cn1)C(=O)O.
What is the InChIKey of [(2S)-2-[(5-bromopyridine-2-carbonyl)amino]-3-[2-(trifluoromethyl)phenyl]propyl]-tert-butylcarbamic acid?
The InChIKey is DHDXRTIVLIOWND-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H23BrF3N3O3/c1-20(2,3)28(19(30)31)12-15(27-18(29)17-9-8-14(22)11-26-17)10-13-6-4-5-7-16(13)21(23,24)25/h4-9,11,15H,10,12H2,1-3H3,(H,27,29)(H,30,31)/t15-/m0/s1.
What are the key properties of [(2S)-2-[(5-bromopyridine-2-carbonyl)amino]-3-[2-(trifluoromethyl)phenyl]propyl]-tert-butylcarbamic acid?
[(2S)-2-[(5-bromopyridine-2-carbonyl)amino]-3-[2-(trifluoromethyl)phenyl]propyl]-tert-butylcarbamic acid has a molecular weight of 502.33 g/mol, XLogP of 4.98, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[(5-bromopyridine-2-carbonyl)amino]-3-[2-(trifluoromethyl)phenyl]propyl]-tert-butylcarbamic acid is sourced from PubChem (CID 68600908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).