N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2,6-difluoro-4-(4-methylpiperazin-1-yl)benzamide

C27H31ClF2N4O2 — CID 155321912

IUPACN-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2,6-difluoro-4-(4-methylpiperazin-1-yl)benzamide
SMILESCN1CCN(c2cc(F)c(C(=O)NC3C(C)(C)C(Oc4ccc(C#N)c(Cl)c4)C3(C)C)c(F)c2)CC1
InChIInChI=1S/C27H31ClF2N4O2/c1-26(2)24(27(3,4)25(26)36-18-7-6-16(15-31)19(28)14-18)32-23(35)22-20(29)12-17(13-21(22)30)34-10-8-33(5)9-11-34/h6-7,12-14,24-25H,8-11H2,1-5H3,(H,32,35)
InChIKeyYGYZNDBJPPBYJF-UHFFFAOYSA-N
MW517.02 g/mol
LogP4.85
Rot. Bonds5

About N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2,6-difluoro-4-(4-methylpiperazin-1-yl)benzamide

N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2,6-difluoro-4-(4-methylpiperazin-1-yl)benzamide (PubChem CID 155321912) has the molecular formula C27H31ClF2N4O2 and a molecular weight of 517.02 g/mol. Its IUPAC name is N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2,6-difluoro-4-(4-methylpiperazin-1-yl)benzamide.

Molecular Properties

Compound NameN-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2,6-difluoro-4-(4-methylpiperazin-1-yl)benzamide
PubChem CID155321912
Molecular FormulaC27H31ClF2N4O2
Molecular Weight517.02 g/mol
Exact Mass516.21
IUPAC NameN-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2,6-difluoro-4-(4-methylpiperazin-1-yl)benzamide
SMILESCN1CCN(c2cc(F)c(C(=O)NC3C(C)(C)C(Oc4ccc(C#N)c(Cl)c4)C3(C)C)c(F)c2)CC1
InChIInChI=1S/C27H31ClF2N4O2/c1-26(2)24(27(3,4)25(26)36-18-7-6-16(15-31)19(28)14-18)32-23(35)22-20(29)12-17(13-21(22)30)34-10-8-33(5)9-11-34/h6-7,12-14,24-25H,8-11H2,1-5H3,(H,32,35)
InChIKeyYGYZNDBJPPBYJF-UHFFFAOYSA-N
XLogP4.85
TPSA68.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.02
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[4-(azetidin-3-yl)piperazin-1-yl]-N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]benzamide
CID 134414207
N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-(4-hydroxypiperidin-1-yl)pyrimidine-5-carboxamide
CID 176983003
N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-piperazin-1-ylpyrimidine-5-carboxamide
CID 134414205
tert-butyl 4-[[4-[4-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenyl]piperazin-1-yl]methyl]-4-fluoropiperidine-1-carboxylate
CID 162688902
N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-6-methylpyridazine-3-carboxamide
CID 148941070
N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-6-(4-formylpiperidin-1-yl)pyridine-3-carboxamide
CID 162688899
N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-6-methylpyridine-3-carboxamide;ethane
CID 142409450
N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-5-methyl-1,3,4-oxadiazole-2-carboxamide
CID 56648414
N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-(4-propan-2-yloxyphenyl)benzamide
CID 118881635
N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-1-(2-cyanoethyl)pyrazole-3-carboxamide
CID 56648509
N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[4-(2-hydroxyethyl)piperidin-1-yl]pyrimidine-5-carboxamide
CID 134413961
N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[(3S)-3-(piperidin-4-ylmethoxy)pyrrolidin-1-yl]benzamide
CID 134414376

Frequently Asked Questions

What is the IUPAC name of N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2,6-difluoro-4-(4-methylpiperazin-1-yl)benzamide?
The IUPAC name of N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2,6-difluoro-4-(4-methylpiperazin-1-yl)benzamide (CID 155321912) is N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2,6-difluoro-4-(4-methylpiperazin-1-yl)benzamide.
What is the SMILES notation for N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2,6-difluoro-4-(4-methylpiperazin-1-yl)benzamide?
The canonical SMILES for N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2,6-difluoro-4-(4-methylpiperazin-1-yl)benzamide is CN1CCN(c2cc(F)c(C(=O)NC3C(C)(C)C(Oc4ccc(C#N)c(Cl)c4)C3(C)C)c(F)c2)CC1.
What is the InChIKey of N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2,6-difluoro-4-(4-methylpiperazin-1-yl)benzamide?
The InChIKey is YGYZNDBJPPBYJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31ClF2N4O2/c1-26(2)24(27(3,4)25(26)36-18-7-6-16(15-31)19(28)14-18)32-23(35)22-20(29)12-17(13-21(22)30)34-10-8-33(5)9-11-34/h6-7,12-14,24-25H,8-11H2,1-5H3,(H,32,35).
What are the key properties of N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2,6-difluoro-4-(4-methylpiperazin-1-yl)benzamide?
N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2,6-difluoro-4-(4-methylpiperazin-1-yl)benzamide has a molecular weight of 517.02 g/mol, XLogP of 4.85, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2,6-difluoro-4-(4-methylpiperazin-1-yl)benzamide is sourced from PubChem (CID 155321912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).