tert-butyl N-[2-[[2-amino-6-[5-[4-chloro-2-(fluoromethyl)anilino]-2-hydroxyphenyl]-3-pyridinyl]methylamino]-2-oxoethyl]carbamate

C26H29ClFN5O4 — CID 142681716

IUPACtert-butyl N-[2-[[2-amino-6-[5-[4-chloro-2-(fluoromethyl)anilino]-2-hydroxyphenyl]-3-pyridinyl]methylamino]-2-oxoethyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(=O)NCc1ccc(-c2cc(Nc3ccc(Cl)cc3CF)ccc2O)nc1N
InChIInChI=1S/C26H29ClFN5O4/c1-26(2,3)37-25(36)31-14-23(35)30-13-15-4-7-21(33-24(15)29)19-11-18(6-9-22(19)34)32-20-8-5-17(27)10-16(20)12-28/h4-11,32,34H,12-14H2,1-3H3,(H2,29,33)(H,30,35)(H,31,36)
InChIKeyCZWRHYZRQVGJDQ-UHFFFAOYSA-N
MW530.00 g/mol
LogP5.04
Rot. Bonds8

About tert-butyl N-[2-[[2-amino-6-[5-[4-chloro-2-(fluoromethyl)anilino]-2-hydroxyphenyl]-3-pyridinyl]methylamino]-2-oxoethyl]carbamate

tert-butyl N-[2-[[2-amino-6-[5-[4-chloro-2-(fluoromethyl)anilino]-2-hydroxyphenyl]-3-pyridinyl]methylamino]-2-oxoethyl]carbamate (PubChem CID 142681716) has the molecular formula C26H29ClFN5O4 and a molecular weight of 530.00 g/mol. Its IUPAC name is tert-butyl N-[2-[[2-amino-6-[5-[4-chloro-2-(fluoromethyl)anilino]-2-hydroxyphenyl]-3-pyridinyl]methylamino]-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[2-amino-6-[5-[4-chloro-2-(fluoromethyl)anilino]-2-hydroxyphenyl]-3-pyridinyl]methylamino]-2-oxoethyl]carbamate
PubChem CID142681716
Molecular FormulaC26H29ClFN5O4
Molecular Weight530.00 g/mol
Exact Mass529.19
IUPAC Nametert-butyl N-[2-[[2-amino-6-[5-[4-chloro-2-(fluoromethyl)anilino]-2-hydroxyphenyl]-3-pyridinyl]methylamino]-2-oxoethyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(=O)NCc1ccc(-c2cc(Nc3ccc(Cl)cc3CF)ccc2O)nc1N
InChIInChI=1S/C26H29ClFN5O4/c1-26(2,3)37-25(36)31-14-23(35)30-13-15-4-7-21(33-24(15)29)19-11-18(6-9-22(19)34)32-20-8-5-17(27)10-16(20)12-28/h4-11,32,34H,12-14H2,1-3H3,(H2,29,33)(H,30,35)(H,31,36)
InChIKeyCZWRHYZRQVGJDQ-UHFFFAOYSA-N
XLogP5.04
TPSA138.60 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.00
LogP ≤ 55.04
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

N-[[2-amino-6-[5-[4-chloro-2-(fluoromethyl)anilino]-2-hydroxyphenyl]-3-pyridinyl]methyl]-2-(diethylamino)acetamide
CID 142681719
N-[[2-amino-6-[5-[4-chloro-2-(fluoromethyl)anilino]-2-hydroxyphenyl]-3-pyridinyl]methyl]-2-(1-ethylpiperidin-4-yl)acetamide
CID 154457847
tert-butyl N-[[2-amino-6-[5-(2-fluoro-4-methylbenzoyl)-2-hydroxyphenyl]-3-pyridinyl]methyl]carbamate
CID 142680286
N-[[2-amino-6-[5-(4-chloro-N-methylanilino)-2-hydroxyphenyl]-3-pyridinyl]methyl]-2-cyanoacetamide
CID 135491763
tert-butyl N-[(2-amino-6-chloroquinolin-3-yl)methyl]carbamate
CID 123920794
tert-butyl N-[2-[(5-chloro-2-hydroxyphenyl)methylamino]-3-methylbutyl]carbamate
CID 107254174
2-(2-aminopyrimidin-4-yl)-4-(4-chloro-2-fluoroanilino)phenol
CID 142680353
tert-butyl N-[2-[(5-chloro-2-fluorophenyl)methylamino]-2-methylpropyl]carbamate
CID 103844995
tert-butyl N-[2-[2-(2,5-dichlorophenyl)hydrazinyl]-2-oxoethyl]carbamate
CID 142632500
tert-butyl N-[2-[[2-[(5-chloro-2-methoxybenzoyl)amino]phenyl]methylamino]-2-oxoethyl]carbamate
CID 108917982
tert-butyl N-[2-[[4-(2-methylpropanoylamino)phenyl]methylamino]-2-oxoethyl]carbamate
CID 108917737
tert-butyl N-[2-[4-[[2-(4-chlorophenyl)acetyl]amino]anilino]-2-oxoethyl]carbamate
CID 108917028

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[2-amino-6-[5-[4-chloro-2-(fluoromethyl)anilino]-2-hydroxyphenyl]-3-pyridinyl]methylamino]-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[2-amino-6-[5-[4-chloro-2-(fluoromethyl)anilino]-2-hydroxyphenyl]-3-pyridinyl]methylamino]-2-oxoethyl]carbamate (CID 142681716) is tert-butyl N-[2-[[2-amino-6-[5-[4-chloro-2-(fluoromethyl)anilino]-2-hydroxyphenyl]-3-pyridinyl]methylamino]-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[2-amino-6-[5-[4-chloro-2-(fluoromethyl)anilino]-2-hydroxyphenyl]-3-pyridinyl]methylamino]-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[2-amino-6-[5-[4-chloro-2-(fluoromethyl)anilino]-2-hydroxyphenyl]-3-pyridinyl]methylamino]-2-oxoethyl]carbamate is CC(C)(C)OC(=O)NCC(=O)NCc1ccc(-c2cc(Nc3ccc(Cl)cc3CF)ccc2O)nc1N.
What is the InChIKey of tert-butyl N-[2-[[2-amino-6-[5-[4-chloro-2-(fluoromethyl)anilino]-2-hydroxyphenyl]-3-pyridinyl]methylamino]-2-oxoethyl]carbamate?
The InChIKey is CZWRHYZRQVGJDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClFN5O4/c1-26(2,3)37-25(36)31-14-23(35)30-13-15-4-7-21(33-24(15)29)19-11-18(6-9-22(19)34)32-20-8-5-17(27)10-16(20)12-28/h4-11,32,34H,12-14H2,1-3H3,(H2,29,33)(H,30,35)(H,31,36).
What are the key properties of tert-butyl N-[2-[[2-amino-6-[5-[4-chloro-2-(fluoromethyl)anilino]-2-hydroxyphenyl]-3-pyridinyl]methylamino]-2-oxoethyl]carbamate?
tert-butyl N-[2-[[2-amino-6-[5-[4-chloro-2-(fluoromethyl)anilino]-2-hydroxyphenyl]-3-pyridinyl]methylamino]-2-oxoethyl]carbamate has a molecular weight of 530.00 g/mol, XLogP of 5.04, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[2-amino-6-[5-[4-chloro-2-(fluoromethyl)anilino]-2-hydroxyphenyl]-3-pyridinyl]methylamino]-2-oxoethyl]carbamate is sourced from PubChem (CID 142681716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).