N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-6-(4-formylpiperidin-1-yl)pyridine-3-carboxamide

C27H31ClN4O3 — CID 162688899

IUPACN-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-6-(4-formylpiperidin-1-yl)pyridine-3-carboxamide
SMILESCC1(C)C(NC(=O)c2ccc(N3CCC(C=O)CC3)nc2)C(C)(C)C1Oc1ccc(C#N)c(Cl)c1
InChIInChI=1S/C27H31ClN4O3/c1-26(2)24(27(3,4)25(26)35-20-7-5-18(14-29)21(28)13-20)31-23(34)19-6-8-22(30-15-19)32-11-9-17(16-33)10-12-32/h5-8,13,15-17,24-25H,9-12H2,1-4H3,(H,31,34)
InChIKeyRGVOONPZUYIDFB-UHFFFAOYSA-N
MW495.02 g/mol
LogP4.63
Rot. Bonds6

About N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-6-(4-formylpiperidin-1-yl)pyridine-3-carboxamide

N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-6-(4-formylpiperidin-1-yl)pyridine-3-carboxamide (PubChem CID 162688899) has the molecular formula C27H31ClN4O3 and a molecular weight of 495.02 g/mol. Its IUPAC name is N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-6-(4-formylpiperidin-1-yl)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-6-(4-formylpiperidin-1-yl)pyridine-3-carboxamide
PubChem CID162688899
Molecular FormulaC27H31ClN4O3
Molecular Weight495.02 g/mol
Exact Mass494.21
IUPAC NameN-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-6-(4-formylpiperidin-1-yl)pyridine-3-carboxamide
SMILESCC1(C)C(NC(=O)c2ccc(N3CCC(C=O)CC3)nc2)C(C)(C)C1Oc1ccc(C#N)c(Cl)c1
InChIInChI=1S/C27H31ClN4O3/c1-26(2)24(27(3,4)25(26)35-20-7-5-18(14-29)21(28)13-20)31-23(34)19-6-8-22(30-15-19)32-11-9-17(16-33)10-12-32/h5-8,13,15-17,24-25H,9-12H2,1-4H3,(H,31,34)
InChIKeyRGVOONPZUYIDFB-UHFFFAOYSA-N
XLogP4.63
TPSA95.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.02
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-6-(4-formylpiperidin-1-yl)pyridine-3-carboxamide?
The IUPAC name of N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-6-(4-formylpiperidin-1-yl)pyridine-3-carboxamide (CID 162688899) is N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-6-(4-formylpiperidin-1-yl)pyridine-3-carboxamide.
What is the SMILES notation for N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-6-(4-formylpiperidin-1-yl)pyridine-3-carboxamide?
The canonical SMILES for N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-6-(4-formylpiperidin-1-yl)pyridine-3-carboxamide is CC1(C)C(NC(=O)c2ccc(N3CCC(C=O)CC3)nc2)C(C)(C)C1Oc1ccc(C#N)c(Cl)c1.
What is the InChIKey of N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-6-(4-formylpiperidin-1-yl)pyridine-3-carboxamide?
The InChIKey is RGVOONPZUYIDFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31ClN4O3/c1-26(2)24(27(3,4)25(26)35-20-7-5-18(14-29)21(28)13-20)31-23(34)19-6-8-22(30-15-19)32-11-9-17(16-33)10-12-32/h5-8,13,15-17,24-25H,9-12H2,1-4H3,(H,31,34).
What are the key properties of N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-6-(4-formylpiperidin-1-yl)pyridine-3-carboxamide?
N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-6-(4-formylpiperidin-1-yl)pyridine-3-carboxamide has a molecular weight of 495.02 g/mol, XLogP of 4.63, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-6-(4-formylpiperidin-1-yl)pyridine-3-carboxamide is sourced from PubChem (CID 162688899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).