2-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[4-(piperidin-4-ylmethyl)triazol-1-yl]benzamide

C30H35ClN6O2 — CID 162688868

IUPAC2-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[4-(piperidin-4-ylmethyl)triazol-1-yl]benzamide
SMILESCC1(C)C(Oc2ccc(C#N)c(Cl)c2)C(C)(C)C1c1cc(-n2cc(CC3CCNCC3)nn2)ccc1C(N)=O
InChIInChI=1S/C30H35ClN6O2/c1-29(2)26(30(3,4)28(29)39-22-7-5-19(16-32)25(31)15-22)24-14-21(6-8-23(24)27(33)38)37-17-20(35-36-37)13-18-9-11-34-12-10-18/h5-8,14-15,17-18,26,28,34H,9-13H2,1-4H3,(H2,33,38)
InChIKeyUROOJMJVUWBWJB-UHFFFAOYSA-N
MW547.10 g/mol
LogP5.03
Rot. Bonds7

About 2-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[4-(piperidin-4-ylmethyl)triazol-1-yl]benzamide

2-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[4-(piperidin-4-ylmethyl)triazol-1-yl]benzamide (PubChem CID 162688868) has the molecular formula C30H35ClN6O2 and a molecular weight of 547.10 g/mol. Its IUPAC name is 2-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[4-(piperidin-4-ylmethyl)triazol-1-yl]benzamide.

Molecular Properties

Compound Name2-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[4-(piperidin-4-ylmethyl)triazol-1-yl]benzamide
PubChem CID162688868
Molecular FormulaC30H35ClN6O2
Molecular Weight547.10 g/mol
Exact Mass546.25
IUPAC Name2-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[4-(piperidin-4-ylmethyl)triazol-1-yl]benzamide
SMILESCC1(C)C(Oc2ccc(C#N)c(Cl)c2)C(C)(C)C1c1cc(-n2cc(CC3CCNCC3)nn2)ccc1C(N)=O
InChIInChI=1S/C30H35ClN6O2/c1-29(2)26(30(3,4)28(29)39-22-7-5-19(16-32)25(31)15-22)24-14-21(6-8-23(24)27(33)38)37-17-20(35-36-37)13-18-9-11-34-12-10-18/h5-8,14-15,17-18,26,28,34H,9-13H2,1-4H3,(H2,33,38)
InChIKeyUROOJMJVUWBWJB-UHFFFAOYSA-N
XLogP5.03
TPSA118.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.10
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]benzamide
CID 154629182
tert-butyl 4-[[1-[4-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenyl]triazol-4-yl]methyl]piperidine-1-carboxylate
CID 170666605
N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[(3S)-3-(piperidin-4-ylmethoxy)pyrrolidin-1-yl]benzamide
CID 134414376
2-chloro-4-(2,2,4,4-tetramethylcyclobutyl)oxybenzonitrile;ethane;4-[4-(hydroxymethyl)piperidin-1-yl]benzamide
CID 171081062
N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-piperazin-1-ylpyrimidine-5-carboxamide
CID 134414205
2-chloropyrimidine-5-carboxamide;2-chloro-4-(2,2,4,4-tetramethylcyclobutyl)oxybenzonitrile
CID 176982931
4-[3-[(4-aminopiperidin-1-yl)amino]-2,2,4,4-tetramethylcyclobutyl]oxy-2-chlorobenzonitrile
CID 163853273
N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-6-[4-[2-[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]triazol-4-yl]ethyl]piperazin-1-yl]pyridine-3-carboxamide
CID 153467047
2-chloro-4-(2,2,4,4-tetramethylcyclobutyl)oxybenzonitrile;ethane;2-[4-(hydroxymethyl)piperidin-1-yl]-4,6-dimethylpyrimidine-5-carboxamide
CID 163268180
2-chloro-4-[2,2,4,4-tetramethyl-3-[2-oxo-2-[4-[3-(2-oxoethyl)azetidin-1-yl]phenyl]ethyl]cyclobutyl]oxybenzonitrile
CID 160825593
4-[4-(azetidin-3-yl)piperazin-1-yl]-N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]benzamide
CID 134414207
2-chloro-4-(3-iodo-2,2,4,4-tetramethylcyclobutyl)oxybenzonitrile
CID 163531856

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[4-(piperidin-4-ylmethyl)triazol-1-yl]benzamide?
The IUPAC name of 2-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[4-(piperidin-4-ylmethyl)triazol-1-yl]benzamide (CID 162688868) is 2-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[4-(piperidin-4-ylmethyl)triazol-1-yl]benzamide.
What is the SMILES notation for 2-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[4-(piperidin-4-ylmethyl)triazol-1-yl]benzamide?
The canonical SMILES for 2-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[4-(piperidin-4-ylmethyl)triazol-1-yl]benzamide is CC1(C)C(Oc2ccc(C#N)c(Cl)c2)C(C)(C)C1c1cc(-n2cc(CC3CCNCC3)nn2)ccc1C(N)=O.
What is the InChIKey of 2-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[4-(piperidin-4-ylmethyl)triazol-1-yl]benzamide?
The InChIKey is UROOJMJVUWBWJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35ClN6O2/c1-29(2)26(30(3,4)28(29)39-22-7-5-19(16-32)25(31)15-22)24-14-21(6-8-23(24)27(33)38)37-17-20(35-36-37)13-18-9-11-34-12-10-18/h5-8,14-15,17-18,26,28,34H,9-13H2,1-4H3,(H2,33,38).
What are the key properties of 2-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[4-(piperidin-4-ylmethyl)triazol-1-yl]benzamide?
2-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[4-(piperidin-4-ylmethyl)triazol-1-yl]benzamide has a molecular weight of 547.10 g/mol, XLogP of 5.03, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[4-(piperidin-4-ylmethyl)triazol-1-yl]benzamide is sourced from PubChem (CID 162688868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).