tert-butyl N-[4-[2-chloro-4-[3-(trifluoromethyl)phenoxy]phenyl]-1-hydroxybutan-2-yl]carbamate

C22H25ClF3NO4 — CID 162554791

IUPACtert-butyl N-[4-[2-chloro-4-[3-(trifluoromethyl)phenoxy]phenyl]-1-hydroxybutan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(CO)CCc1ccc(Oc2cccc(C(F)(F)F)c2)cc1Cl
InChIInChI=1S/C22H25ClF3NO4/c1-21(2,3)31-20(29)27-16(13-28)9-7-14-8-10-18(12-19(14)23)30-17-6-4-5-15(11-17)22(24,25)26/h4-6,8,10-12,16,28H,7,9,13H2,1-3H3,(H,27,29)
InChIKeyVAYVXSKRIZIYQF-UHFFFAOYSA-N
MW459.89 g/mol
LogP5.97
Rot. Bonds7

About tert-butyl N-[4-[2-chloro-4-[3-(trifluoromethyl)phenoxy]phenyl]-1-hydroxybutan-2-yl]carbamate

tert-butyl N-[4-[2-chloro-4-[3-(trifluoromethyl)phenoxy]phenyl]-1-hydroxybutan-2-yl]carbamate (PubChem CID 162554791) has the molecular formula C22H25ClF3NO4 and a molecular weight of 459.89 g/mol. Its IUPAC name is tert-butyl N-[4-[2-chloro-4-[3-(trifluoromethyl)phenoxy]phenyl]-1-hydroxybutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[2-chloro-4-[3-(trifluoromethyl)phenoxy]phenyl]-1-hydroxybutan-2-yl]carbamate
PubChem CID162554791
Molecular FormulaC22H25ClF3NO4
Molecular Weight459.89 g/mol
Exact Mass459.14
IUPAC Nametert-butyl N-[4-[2-chloro-4-[3-(trifluoromethyl)phenoxy]phenyl]-1-hydroxybutan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(CO)CCc1ccc(Oc2cccc(C(F)(F)F)c2)cc1Cl
InChIInChI=1S/C22H25ClF3NO4/c1-21(2,3)31-20(29)27-16(13-28)9-7-14-8-10-18(12-19(14)23)30-17-6-4-5-15(11-17)22(24,25)26/h4-6,8,10-12,16,28H,7,9,13H2,1-3H3,(H,27,29)
InChIKeyVAYVXSKRIZIYQF-UHFFFAOYSA-N
XLogP5.97
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.89
LogP ≤ 55.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze tert-butyl N-[4-[2-chloro-4-[3-(trifluoromethyl)phenoxy]phenyl]-1-hydroxybutan-2-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[4-[2-chloro-4-(3-methylphenyl)sulfanylphenyl]-1-hydroxybutan-2-yl]carbamate
CID 71015945
4-[2-chloro-4-[3-(trifluoromethyl)phenoxy]phenyl]-2-methylbutan-2-amine
CID 141197585
tert-butyl N-[4-tert-butyl-7-[2-chloro-4-[3-(trifluoromethyl)phenoxy]phenyl]-2-dimethoxyphosphoryl-2,3-dimethyl-1-silyloxyheptan-4-yl]carbamate
CID 137328782
5-[2-chloro-4-(3-phenylmethoxyphenoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 142674094
2-chloro-1-(iodomethyl)-4-[3-(trifluoromethyl)phenoxy]benzene
CID 142698843
2-[2-chloro-4-[3-(trifluoromethyl)phenoxy]phenyl]acetaldehyde
CID 86049649
tert-butyl N-[(2R)-4-(1-benzoselenophen-3-yl)-1-hydroxybutan-2-yl]carbamate
CID 71746734
2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[3-(trifluoromethyl)phenyl]butanoic acid
CID 91623690
tert-butyl N-(5,5,5-trifluoro-1-hydroxypentan-2-yl)carbamate
CID 86710332
2-chloro-1-propan-2-yl-4-[3-(trifluoromethyl)phenoxy]benzene
CID 163899955
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-(trifluoromethyl)phenyl]propanoate
CID 7020839
methyl 9-hydroxy-2-(3-iodophenyl)-2,5-dimethyl-8-[(2-methylpropan-2-yl)oxycarbonylamino]nonanoate
CID 171079011

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[2-chloro-4-[3-(trifluoromethyl)phenoxy]phenyl]-1-hydroxybutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[4-[2-chloro-4-[3-(trifluoromethyl)phenoxy]phenyl]-1-hydroxybutan-2-yl]carbamate (CID 162554791) is tert-butyl N-[4-[2-chloro-4-[3-(trifluoromethyl)phenoxy]phenyl]-1-hydroxybutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[2-chloro-4-[3-(trifluoromethyl)phenoxy]phenyl]-1-hydroxybutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[4-[2-chloro-4-[3-(trifluoromethyl)phenoxy]phenyl]-1-hydroxybutan-2-yl]carbamate is CC(C)(C)OC(=O)NC(CO)CCc1ccc(Oc2cccc(C(F)(F)F)c2)cc1Cl.
What is the InChIKey of tert-butyl N-[4-[2-chloro-4-[3-(trifluoromethyl)phenoxy]phenyl]-1-hydroxybutan-2-yl]carbamate?
The InChIKey is VAYVXSKRIZIYQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClF3NO4/c1-21(2,3)31-20(29)27-16(13-28)9-7-14-8-10-18(12-19(14)23)30-17-6-4-5-15(11-17)22(24,25)26/h4-6,8,10-12,16,28H,7,9,13H2,1-3H3,(H,27,29).
What are the key properties of tert-butyl N-[4-[2-chloro-4-[3-(trifluoromethyl)phenoxy]phenyl]-1-hydroxybutan-2-yl]carbamate?
tert-butyl N-[4-[2-chloro-4-[3-(trifluoromethyl)phenoxy]phenyl]-1-hydroxybutan-2-yl]carbamate has a molecular weight of 459.89 g/mol, XLogP of 5.97, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[2-chloro-4-[3-(trifluoromethyl)phenoxy]phenyl]-1-hydroxybutan-2-yl]carbamate is sourced from PubChem (CID 162554791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).