tert-butyl N-[1-[4-(3-chloro-4-fluorophenyl)phenyl]-3-(1,2,4-triazol-1-yl)propan-2-yl]carbamate

C22H24ClFN4O2 — CID 68867840

IUPACtert-butyl N-[1-[4-(3-chloro-4-fluorophenyl)phenyl]-3-(1,2,4-triazol-1-yl)propan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(Cc1ccc(-c2ccc(F)c(Cl)c2)cc1)Cn1cncn1
InChIInChI=1S/C22H24ClFN4O2/c1-22(2,3)30-21(29)27-18(12-28-14-25-13-26-28)10-15-4-6-16(7-5-15)17-8-9-20(24)19(23)11-17/h4-9,11,13-14,18H,10,12H2,1-3H3,(H,27,29)
InChIKeyJEXWMMYIDABWTP-UHFFFAOYSA-N
MW430.91 g/mol
LogP4.87
Rot. Bonds6

About tert-butyl N-[1-[4-(3-chloro-4-fluorophenyl)phenyl]-3-(1,2,4-triazol-1-yl)propan-2-yl]carbamate

tert-butyl N-[1-[4-(3-chloro-4-fluorophenyl)phenyl]-3-(1,2,4-triazol-1-yl)propan-2-yl]carbamate (PubChem CID 68867840) has the molecular formula C22H24ClFN4O2 and a molecular weight of 430.91 g/mol. Its IUPAC name is tert-butyl N-[1-[4-(3-chloro-4-fluorophenyl)phenyl]-3-(1,2,4-triazol-1-yl)propan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[4-(3-chloro-4-fluorophenyl)phenyl]-3-(1,2,4-triazol-1-yl)propan-2-yl]carbamate
PubChem CID68867840
Molecular FormulaC22H24ClFN4O2
Molecular Weight430.91 g/mol
Exact Mass430.16
IUPAC Nametert-butyl N-[1-[4-(3-chloro-4-fluorophenyl)phenyl]-3-(1,2,4-triazol-1-yl)propan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(Cc1ccc(-c2ccc(F)c(Cl)c2)cc1)Cn1cncn1
InChIInChI=1S/C22H24ClFN4O2/c1-22(2,3)30-21(29)27-18(12-28-14-25-13-26-28)10-15-4-6-16(7-5-15)17-8-9-20(24)19(23)11-17/h4-9,11,13-14,18H,10,12H2,1-3H3,(H,27,29)
InChIKeyJEXWMMYIDABWTP-UHFFFAOYSA-N
XLogP4.87
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.91
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[1-[4-(3-chloro-4-fluorophenyl)phenyl]-3-(1,2,4-triazol-1-yl)propan-2-yl]carbamate with MolForge

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Related Compounds

ethyl (3R)-4-[4-(5-chloro-2-fluorophenyl)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 59607556
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CID 175499120
(3R)-4-(3,4-dichlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 7009785
tert-butyl N-[(2S)-1-(3-chloro-4-fluorophenyl)-3-[[5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]propan-2-yl]carbamate
CID 16732563
tert-butyl N-[2-[4-(1,2,4-triazol-1-ylmethyl)anilino]ethyl]carbamate
CID 103818434
tert-butyl N-[(2R)-1-hydroxy-3-(4-phenylphenyl)propan-2-yl]carbamate
CID 71511817
tert-butyl N-[(2R)-1-(1,3-dioxoisoindol-2-yl)-3-(4-fluorophenyl)propan-2-yl]carbamate
CID 69164075
ethyl 5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-[(dimethylamino)methyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 123396021
ethyl 5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-ethyl-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 123473819
methyl 3-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)phenyl]propyl]imidazole-4-carboxylate
CID 155765886
tert-butyl N-[(2S)-1-(3-fluoro-4-hydroxyphenyl)-3-hydroxypropan-2-yl]carbamate
CID 70032049
methyl 2-[[3-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]acetate
CID 126652513

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[4-(3-chloro-4-fluorophenyl)phenyl]-3-(1,2,4-triazol-1-yl)propan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[4-(3-chloro-4-fluorophenyl)phenyl]-3-(1,2,4-triazol-1-yl)propan-2-yl]carbamate (CID 68867840) is tert-butyl N-[1-[4-(3-chloro-4-fluorophenyl)phenyl]-3-(1,2,4-triazol-1-yl)propan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[4-(3-chloro-4-fluorophenyl)phenyl]-3-(1,2,4-triazol-1-yl)propan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[4-(3-chloro-4-fluorophenyl)phenyl]-3-(1,2,4-triazol-1-yl)propan-2-yl]carbamate is CC(C)(C)OC(=O)NC(Cc1ccc(-c2ccc(F)c(Cl)c2)cc1)Cn1cncn1.
What is the InChIKey of tert-butyl N-[1-[4-(3-chloro-4-fluorophenyl)phenyl]-3-(1,2,4-triazol-1-yl)propan-2-yl]carbamate?
The InChIKey is JEXWMMYIDABWTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClFN4O2/c1-22(2,3)30-21(29)27-18(12-28-14-25-13-26-28)10-15-4-6-16(7-5-15)17-8-9-20(24)19(23)11-17/h4-9,11,13-14,18H,10,12H2,1-3H3,(H,27,29).
What are the key properties of tert-butyl N-[1-[4-(3-chloro-4-fluorophenyl)phenyl]-3-(1,2,4-triazol-1-yl)propan-2-yl]carbamate?
tert-butyl N-[1-[4-(3-chloro-4-fluorophenyl)phenyl]-3-(1,2,4-triazol-1-yl)propan-2-yl]carbamate has a molecular weight of 430.91 g/mol, XLogP of 4.87, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[4-(3-chloro-4-fluorophenyl)phenyl]-3-(1,2,4-triazol-1-yl)propan-2-yl]carbamate is sourced from PubChem (CID 68867840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).