tert-butyl N-[(1R)-1-[4-[5-chloro-3-fluoro-2-(2-methyltetrazol-5-yl)phenyl]-2-fluorophenyl]ethyl]carbamate

C21H22ClF2N5O2 — CID 67979243

IUPACtert-butyl N-[(1R)-1-[4-[5-chloro-3-fluoro-2-(2-methyltetrazol-5-yl)phenyl]-2-fluorophenyl]ethyl]carbamate
SMILESC[C@@H](NC(=O)OC(C)(C)C)c1ccc(-c2cc(Cl)cc(F)c2-c2nnn(C)n2)cc1F
InChIInChI=1S/C21H22ClF2N5O2/c1-11(25-20(30)31-21(2,3)4)14-7-6-12(8-16(14)23)15-9-13(22)10-17(24)18(15)19-26-28-29(5)27-19/h6-11H,1-5H3,(H,25,30)/t11-/m1/s1
InChIKeyRSSVPSQVPJKEFQ-LLVKDONJSA-N
MW449.89 g/mol
LogP5.06
Rot. Bonds4

About tert-butyl N-[(1R)-1-[4-[5-chloro-3-fluoro-2-(2-methyltetrazol-5-yl)phenyl]-2-fluorophenyl]ethyl]carbamate

tert-butyl N-[(1R)-1-[4-[5-chloro-3-fluoro-2-(2-methyltetrazol-5-yl)phenyl]-2-fluorophenyl]ethyl]carbamate (PubChem CID 67979243) has the molecular formula C21H22ClF2N5O2 and a molecular weight of 449.89 g/mol. Its IUPAC name is tert-butyl N-[(1R)-1-[4-[5-chloro-3-fluoro-2-(2-methyltetrazol-5-yl)phenyl]-2-fluorophenyl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R)-1-[4-[5-chloro-3-fluoro-2-(2-methyltetrazol-5-yl)phenyl]-2-fluorophenyl]ethyl]carbamate
PubChem CID67979243
Molecular FormulaC21H22ClF2N5O2
Molecular Weight449.89 g/mol
Exact Mass449.14
IUPAC Nametert-butyl N-[(1R)-1-[4-[5-chloro-3-fluoro-2-(2-methyltetrazol-5-yl)phenyl]-2-fluorophenyl]ethyl]carbamate
SMILESC[C@@H](NC(=O)OC(C)(C)C)c1ccc(-c2cc(Cl)cc(F)c2-c2nnn(C)n2)cc1F
InChIInChI=1S/C21H22ClF2N5O2/c1-11(25-20(30)31-21(2,3)4)14-7-6-12(8-16(14)23)15-9-13(22)10-17(24)18(15)19-26-28-29(5)27-19/h6-11H,1-5H3,(H,25,30)/t11-/m1/s1
InChIKeyRSSVPSQVPJKEFQ-LLVKDONJSA-N
XLogP5.06
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.89
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(1R)-1-[4-[5-chloro-3-fluoro-2-(2-methyltetrazol-5-yl)phenyl]-2-fluorophenyl]ethyl]-3-[(2,2,2-trifluoroacetyl)amino]oxetane-3-carboxamide
CID 57382922
N-[3-[[(1R)-1-[4-[5-chloro-3-fluoro-2-(2-methyltetrazol-5-yl)phenyl]-2-fluorophenyl]ethyl]carbamoyl]oxetan-3-yl]-3-methoxy-1,2-oxazole-5-carboxamide
CID 57383098
N-[3-[(3S)-3-[4-[5-chloro-3-fluoro-2-(2-methyltetrazol-5-yl)phenyl]-2-fluorophenyl]butanoyl]oxetan-3-yl]-2,2,2-trifluoroacetamide
CID 149070767
tert-butyl N-[(1R)-1-[2-fluoro-4-[3-fluoro-2-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]phenyl]ethyl]carbamate
CID 90739985
tert-butyl N-[(1R)-1-[2-chloro-4-(2-chloro-5-fluoro-4-pyridinyl)phenyl]ethyl]carbamate
CID 155299140
1-tert-butyl-3-[[5-[5-chloro-3-fluoro-2-(2-methyltetrazol-5-yl)phenyl]-3-fluoro-2-pyridinyl]methyl]-1-hydroxyurea
CID 46230940
3-[[4-[3,5-dichloro-2-(2-methyltetrazol-5-yl)phenyl]-2-fluorophenyl]methyl]-1-hydroxy-1-propan-2-ylurea
CID 89039284
1-[(1R)-1-[4-[5-chloro-3-fluoro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-2-fluorophenyl]ethyl]-3-[(2-fluoroacetyl)amino]urea
CID 70858951
[3-fluoro-4-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]boronic acid
CID 70851199
tert-butyl N-[1-(2,5-difluorophenyl)ethyl]carbamate
CID 63787990
tert-butyl N-[(1S)-1-(2-chloro-5-fluoro-8-methylquinolin-3-yl)ethyl]carbamate
CID 140576941
tert-butyl N-[4-[1-(2-fluoro-4-hydroxyphenyl)ethylamino]butan-2-yl]carbamate
CID 107715517

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R)-1-[4-[5-chloro-3-fluoro-2-(2-methyltetrazol-5-yl)phenyl]-2-fluorophenyl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[(1R)-1-[4-[5-chloro-3-fluoro-2-(2-methyltetrazol-5-yl)phenyl]-2-fluorophenyl]ethyl]carbamate (CID 67979243) is tert-butyl N-[(1R)-1-[4-[5-chloro-3-fluoro-2-(2-methyltetrazol-5-yl)phenyl]-2-fluorophenyl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1R)-1-[4-[5-chloro-3-fluoro-2-(2-methyltetrazol-5-yl)phenyl]-2-fluorophenyl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[(1R)-1-[4-[5-chloro-3-fluoro-2-(2-methyltetrazol-5-yl)phenyl]-2-fluorophenyl]ethyl]carbamate is C[C@@H](NC(=O)OC(C)(C)C)c1ccc(-c2cc(Cl)cc(F)c2-c2nnn(C)n2)cc1F.
What is the InChIKey of tert-butyl N-[(1R)-1-[4-[5-chloro-3-fluoro-2-(2-methyltetrazol-5-yl)phenyl]-2-fluorophenyl]ethyl]carbamate?
The InChIKey is RSSVPSQVPJKEFQ-LLVKDONJSA-N. The full InChI is InChI=1S/C21H22ClF2N5O2/c1-11(25-20(30)31-21(2,3)4)14-7-6-12(8-16(14)23)15-9-13(22)10-17(24)18(15)19-26-28-29(5)27-19/h6-11H,1-5H3,(H,25,30)/t11-/m1/s1.
What are the key properties of tert-butyl N-[(1R)-1-[4-[5-chloro-3-fluoro-2-(2-methyltetrazol-5-yl)phenyl]-2-fluorophenyl]ethyl]carbamate?
tert-butyl N-[(1R)-1-[4-[5-chloro-3-fluoro-2-(2-methyltetrazol-5-yl)phenyl]-2-fluorophenyl]ethyl]carbamate has a molecular weight of 449.89 g/mol, XLogP of 5.06, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R)-1-[4-[5-chloro-3-fluoro-2-(2-methyltetrazol-5-yl)phenyl]-2-fluorophenyl]ethyl]carbamate is sourced from PubChem (CID 67979243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).