tert-butyl-[(2R)-3-(3,4-difluorophenyl)-2-[[4-(3-methyltriazol-4-yl)thiophene-2-carbonyl]amino]propyl]carbamic acid

C22H25F2N5O3S — CID 67066152

IUPACtert-butyl-[(2R)-3-(3,4-difluorophenyl)-2-[[4-(3-methyltriazol-4-yl)thiophene-2-carbonyl]amino]propyl]carbamic acid
SMILESCn1nncc1-c1csc(C(=O)N[C@H](Cc2ccc(F)c(F)c2)CN(C(=O)O)C(C)(C)C)c1
InChIInChI=1S/C22H25F2N5O3S/c1-22(2,3)29(21(31)32)11-15(7-13-5-6-16(23)17(24)8-13)26-20(30)19-9-14(12-33-19)18-10-25-27-28(18)4/h5-6,8-10,12,15H,7,11H2,1-4H3,(H,26,30)(H,31,32)/t15-/m1/s1
InChIKeyCEVVFNGOAFNSAN-OAHLLOKOSA-N
MW477.54 g/mol
LogP3.94
Rot. Bonds7

About tert-butyl-[(2R)-3-(3,4-difluorophenyl)-2-[[4-(3-methyltriazol-4-yl)thiophene-2-carbonyl]amino]propyl]carbamic acid

tert-butyl-[(2R)-3-(3,4-difluorophenyl)-2-[[4-(3-methyltriazol-4-yl)thiophene-2-carbonyl]amino]propyl]carbamic acid (PubChem CID 67066152) has the molecular formula C22H25F2N5O3S and a molecular weight of 477.54 g/mol. Its IUPAC name is tert-butyl-[(2R)-3-(3,4-difluorophenyl)-2-[[4-(3-methyltriazol-4-yl)thiophene-2-carbonyl]amino]propyl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[(2R)-3-(3,4-difluorophenyl)-2-[[4-(3-methyltriazol-4-yl)thiophene-2-carbonyl]amino]propyl]carbamic acid
PubChem CID67066152
Molecular FormulaC22H25F2N5O3S
Molecular Weight477.54 g/mol
Exact Mass477.16
IUPAC Nametert-butyl-[(2R)-3-(3,4-difluorophenyl)-2-[[4-(3-methyltriazol-4-yl)thiophene-2-carbonyl]amino]propyl]carbamic acid
SMILESCn1nncc1-c1csc(C(=O)N[C@H](Cc2ccc(F)c(F)c2)CN(C(=O)O)C(C)(C)C)c1
InChIInChI=1S/C22H25F2N5O3S/c1-22(2,3)29(21(31)32)11-15(7-13-5-6-16(23)17(24)8-13)26-20(30)19-9-14(12-33-19)18-10-25-27-28(18)4/h5-6,8-10,12,15H,7,11H2,1-4H3,(H,26,30)(H,31,32)/t15-/m1/s1
InChIKeyCEVVFNGOAFNSAN-OAHLLOKOSA-N
XLogP3.94
TPSA100.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.54
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl-[(2S)-2-[[5-(3-methyltriazol-4-yl)thiophene-2-carbonyl]amino]-3-phenylpropyl]carbamic acid
CID 67066181
tert-butyl-[2-[(4,5-dibromothiophene-2-carbonyl)amino]-3-phenylpropyl]carbamic acid
CID 67066198
tert-butyl-[2-[hydroxy-[4-(2-methylpyrazol-3-yl)thiophene-2-carbonyl]amino]-3-phenylpropyl]carbamic acid
CID 86633559
[(2S)-2-[(4-bromo-5-chlorothiophene-2-carbonyl)amino]-3-phenylpropyl]-tert-butylcarbamic acid
CID 67066250
tert-butyl N-[(2S)-2-[[5-methyl-4-(3-methyltriazol-4-yl)thiophene-2-carbonyl]amino]-3-phenylpropyl]carbamate
CID 90974513
N-[(2S)-1-amino-3-(3,4-difluorophenyl)propan-2-yl]-5-methyl-4-(1H-pyrazol-4-yl)thiophene-2-carboxamide
CID 46869043
N-[1-amino-3-(3-fluorophenyl)propan-2-yl]-4-(2-methyl-1,2,4-triazol-3-yl)thiophene-2-carboxamide
CID 71072671
tert-butyl-[3-phenyl-2-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-2-carbonyl]amino]propyl]carbamic acid
CID 67066191
N-[(2S)-1-amino-3-[2-(trifluoromethyl)phenyl]propan-2-yl]-4-(4-fluoro-1-methylpyrazol-5-yl)thiophene-2-carboxamide
CID 24994372
N-[(2S)-1-amino-3-(3,4-difluorophenyl)propan-2-yl]-4-methyl-5-(1H-pyrazol-4-yl)thiophene-2-carboxamide
CID 46869115
N-tert-butyl-N-[2-[[4-(2-methylpyrazol-3-yl)-3-(trifluoromethyl)benzoyl]amino]-3-phenylpropyl]carbamate
CID 86642132
[2-[hydroxy-[4-(2-methylpyrazol-3-yl)thiophene-2-carbonyl]amino]-4,4-dimethyl-1-phenylpentan-3-yl]carbamic acid
CID 87687279

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(2R)-3-(3,4-difluorophenyl)-2-[[4-(3-methyltriazol-4-yl)thiophene-2-carbonyl]amino]propyl]carbamic acid?
The IUPAC name of tert-butyl-[(2R)-3-(3,4-difluorophenyl)-2-[[4-(3-methyltriazol-4-yl)thiophene-2-carbonyl]amino]propyl]carbamic acid (CID 67066152) is tert-butyl-[(2R)-3-(3,4-difluorophenyl)-2-[[4-(3-methyltriazol-4-yl)thiophene-2-carbonyl]amino]propyl]carbamic acid.
What is the SMILES notation for tert-butyl-[(2R)-3-(3,4-difluorophenyl)-2-[[4-(3-methyltriazol-4-yl)thiophene-2-carbonyl]amino]propyl]carbamic acid?
The canonical SMILES for tert-butyl-[(2R)-3-(3,4-difluorophenyl)-2-[[4-(3-methyltriazol-4-yl)thiophene-2-carbonyl]amino]propyl]carbamic acid is Cn1nncc1-c1csc(C(=O)N[C@H](Cc2ccc(F)c(F)c2)CN(C(=O)O)C(C)(C)C)c1.
What is the InChIKey of tert-butyl-[(2R)-3-(3,4-difluorophenyl)-2-[[4-(3-methyltriazol-4-yl)thiophene-2-carbonyl]amino]propyl]carbamic acid?
The InChIKey is CEVVFNGOAFNSAN-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H25F2N5O3S/c1-22(2,3)29(21(31)32)11-15(7-13-5-6-16(23)17(24)8-13)26-20(30)19-9-14(12-33-19)18-10-25-27-28(18)4/h5-6,8-10,12,15H,7,11H2,1-4H3,(H,26,30)(H,31,32)/t15-/m1/s1.
What are the key properties of tert-butyl-[(2R)-3-(3,4-difluorophenyl)-2-[[4-(3-methyltriazol-4-yl)thiophene-2-carbonyl]amino]propyl]carbamic acid?
tert-butyl-[(2R)-3-(3,4-difluorophenyl)-2-[[4-(3-methyltriazol-4-yl)thiophene-2-carbonyl]amino]propyl]carbamic acid has a molecular weight of 477.54 g/mol, XLogP of 3.94, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(2R)-3-(3,4-difluorophenyl)-2-[[4-(3-methyltriazol-4-yl)thiophene-2-carbonyl]amino]propyl]carbamic acid is sourced from PubChem (CID 67066152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).