N-(4-chloro-2-fluoro-5-propan-2-ylphenyl)-1,2,3,6-tetrahydrochrysene-1-carboxamide;methyl pyridine-2-carboxylate

C35H32ClFN2O3 — CID 174311822

IUPACN-(4-chloro-2-fluoro-5-propan-2-ylphenyl)-1,2,3,6-tetrahydrochrysene-1-carboxamide;methyl pyridine-2-carboxylate
SMILESCC(C)c1cc(NC(=O)C2CCC=c3c2ccc2c3=CCc3ccccc3-2)c(F)cc1Cl.COC(=O)c1ccccn1
InChIInChI=1S/C28H25ClFNO.C7H7NO2/c1-16(2)24-14-27(26(30)15-25(24)29)31-28(32)23-9-5-8-19-21-11-10-17-6-3-4-7-18(17)20(21)12-13-22(19)23;1-10-7(9)6-4-2-3-5-8-6/h3-4,6-8,11-16,23H,5,9-10H2,1-2H3,(H,31,32);2-5H,1H3
InChIKeyKACZMMMDHFQVDN-UHFFFAOYSA-N
MW583.10 g/mol
LogP6.77
Rot. Bonds4

About N-(4-chloro-2-fluoro-5-propan-2-ylphenyl)-1,2,3,6-tetrahydrochrysene-1-carboxamide;methyl pyridine-2-carboxylate

N-(4-chloro-2-fluoro-5-propan-2-ylphenyl)-1,2,3,6-tetrahydrochrysene-1-carboxamide;methyl pyridine-2-carboxylate (PubChem CID 174311822) has the molecular formula C35H32ClFN2O3 and a molecular weight of 583.10 g/mol. Its IUPAC name is N-(4-chloro-2-fluoro-5-propan-2-ylphenyl)-1,2,3,6-tetrahydrochrysene-1-carboxamide;methyl pyridine-2-carboxylate.

Molecular Properties

Compound NameN-(4-chloro-2-fluoro-5-propan-2-ylphenyl)-1,2,3,6-tetrahydrochrysene-1-carboxamide;methyl pyridine-2-carboxylate
PubChem CID174311822
Molecular FormulaC35H32ClFN2O3
Molecular Weight583.10 g/mol
Exact Mass582.21
IUPAC NameN-(4-chloro-2-fluoro-5-propan-2-ylphenyl)-1,2,3,6-tetrahydrochrysene-1-carboxamide;methyl pyridine-2-carboxylate
SMILESCC(C)c1cc(NC(=O)C2CCC=c3c2ccc2c3=CCc3ccccc3-2)c(F)cc1Cl.COC(=O)c1ccccn1
InChIInChI=1S/C28H25ClFNO.C7H7NO2/c1-16(2)24-14-27(26(30)15-25(24)29)31-28(32)23-9-5-8-19-21-11-10-17-6-3-4-7-18(17)20(21)12-13-22(19)23;1-10-7(9)6-4-2-3-5-8-6/h3-4,6-8,11-16,23H,5,9-10H2,1-2H3,(H,31,32);2-5H,1H3
InChIKeyKACZMMMDHFQVDN-UHFFFAOYSA-N
XLogP6.77
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.10
LogP ≤ 56.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-2-fluoro-5-propan-2-ylphenyl)-1,2,3,6-tetrahydrochrysene-1-carboxamide;methyl pyridine-2-carboxylate?
The IUPAC name of N-(4-chloro-2-fluoro-5-propan-2-ylphenyl)-1,2,3,6-tetrahydrochrysene-1-carboxamide;methyl pyridine-2-carboxylate (CID 174311822) is N-(4-chloro-2-fluoro-5-propan-2-ylphenyl)-1,2,3,6-tetrahydrochrysene-1-carboxamide;methyl pyridine-2-carboxylate.
What is the SMILES notation for N-(4-chloro-2-fluoro-5-propan-2-ylphenyl)-1,2,3,6-tetrahydrochrysene-1-carboxamide;methyl pyridine-2-carboxylate?
The canonical SMILES for N-(4-chloro-2-fluoro-5-propan-2-ylphenyl)-1,2,3,6-tetrahydrochrysene-1-carboxamide;methyl pyridine-2-carboxylate is CC(C)c1cc(NC(=O)C2CCC=c3c2ccc2c3=CCc3ccccc3-2)c(F)cc1Cl.COC(=O)c1ccccn1.
What is the InChIKey of N-(4-chloro-2-fluoro-5-propan-2-ylphenyl)-1,2,3,6-tetrahydrochrysene-1-carboxamide;methyl pyridine-2-carboxylate?
The InChIKey is KACZMMMDHFQVDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25ClFNO.C7H7NO2/c1-16(2)24-14-27(26(30)15-25(24)29)31-28(32)23-9-5-8-19-21-11-10-17-6-3-4-7-18(17)20(21)12-13-22(19)23;1-10-7(9)6-4-2-3-5-8-6/h3-4,6-8,11-16,23H,5,9-10H2,1-2H3,(H,31,32);2-5H,1H3.
What are the key properties of N-(4-chloro-2-fluoro-5-propan-2-ylphenyl)-1,2,3,6-tetrahydrochrysene-1-carboxamide;methyl pyridine-2-carboxylate?
N-(4-chloro-2-fluoro-5-propan-2-ylphenyl)-1,2,3,6-tetrahydrochrysene-1-carboxamide;methyl pyridine-2-carboxylate has a molecular weight of 583.10 g/mol, XLogP of 6.77, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-2-fluoro-5-propan-2-ylphenyl)-1,2,3,6-tetrahydrochrysene-1-carboxamide;methyl pyridine-2-carboxylate is sourced from PubChem (CID 174311822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).