N-[(1R)-2-ethoxy-1-[4-[6-(trifluoromethyl)quinolin-4-yl]cyclohexyl]ethyl]-6-methoxypyridine-3-carboxamide

C27H30F3N3O3 — CID 142471243

IUPACN-[(1R)-2-ethoxy-1-[4-[6-(trifluoromethyl)quinolin-4-yl]cyclohexyl]ethyl]-6-methoxypyridine-3-carboxamide
SMILESCCOC[C@H](NC(=O)c1ccc(OC)nc1)C1CCC(c2ccnc3ccc(C(F)(F)F)cc23)CC1
InChIInChI=1S/C27H30F3N3O3/c1-3-36-16-24(33-26(34)19-8-11-25(35-2)32-15-19)18-6-4-17(5-7-18)21-12-13-31-23-10-9-20(14-22(21)23)27(28,29)30/h8-15,17-18,24H,3-7,16H2,1-2H3,(H,33,34)/t17?,18?,24-/m0/s1
InChIKeyGJDKTYNVWDVFHK-XCNDVJPKSA-N
MW501.55 g/mol
LogP5.77
Rot. Bonds8

About N-[(1R)-2-ethoxy-1-[4-[6-(trifluoromethyl)quinolin-4-yl]cyclohexyl]ethyl]-6-methoxypyridine-3-carboxamide

N-[(1R)-2-ethoxy-1-[4-[6-(trifluoromethyl)quinolin-4-yl]cyclohexyl]ethyl]-6-methoxypyridine-3-carboxamide (PubChem CID 142471243) has the molecular formula C27H30F3N3O3 and a molecular weight of 501.55 g/mol. Its IUPAC name is N-[(1R)-2-ethoxy-1-[4-[6-(trifluoromethyl)quinolin-4-yl]cyclohexyl]ethyl]-6-methoxypyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(1R)-2-ethoxy-1-[4-[6-(trifluoromethyl)quinolin-4-yl]cyclohexyl]ethyl]-6-methoxypyridine-3-carboxamide
PubChem CID142471243
Molecular FormulaC27H30F3N3O3
Molecular Weight501.55 g/mol
Exact Mass501.22
IUPAC NameN-[(1R)-2-ethoxy-1-[4-[6-(trifluoromethyl)quinolin-4-yl]cyclohexyl]ethyl]-6-methoxypyridine-3-carboxamide
SMILESCCOC[C@H](NC(=O)c1ccc(OC)nc1)C1CCC(c2ccnc3ccc(C(F)(F)F)cc23)CC1
InChIInChI=1S/C27H30F3N3O3/c1-3-36-16-24(33-26(34)19-8-11-25(35-2)32-15-19)18-6-4-17(5-7-18)21-12-13-31-23-10-9-20(14-22(21)23)27(28,29)30/h8-15,17-18,24H,3-7,16H2,1-2H3,(H,33,34)/t17?,18?,24-/m0/s1
InChIKeyGJDKTYNVWDVFHK-XCNDVJPKSA-N
XLogP5.77
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.55
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-2-ethoxy-1-[4-[6-(trifluoromethyl)quinolin-4-yl]cyclohexyl]ethyl]-6-methoxypyridine-3-carboxamide?
The IUPAC name of N-[(1R)-2-ethoxy-1-[4-[6-(trifluoromethyl)quinolin-4-yl]cyclohexyl]ethyl]-6-methoxypyridine-3-carboxamide (CID 142471243) is N-[(1R)-2-ethoxy-1-[4-[6-(trifluoromethyl)quinolin-4-yl]cyclohexyl]ethyl]-6-methoxypyridine-3-carboxamide.
What is the SMILES notation for N-[(1R)-2-ethoxy-1-[4-[6-(trifluoromethyl)quinolin-4-yl]cyclohexyl]ethyl]-6-methoxypyridine-3-carboxamide?
The canonical SMILES for N-[(1R)-2-ethoxy-1-[4-[6-(trifluoromethyl)quinolin-4-yl]cyclohexyl]ethyl]-6-methoxypyridine-3-carboxamide is CCOC[C@H](NC(=O)c1ccc(OC)nc1)C1CCC(c2ccnc3ccc(C(F)(F)F)cc23)CC1.
What is the InChIKey of N-[(1R)-2-ethoxy-1-[4-[6-(trifluoromethyl)quinolin-4-yl]cyclohexyl]ethyl]-6-methoxypyridine-3-carboxamide?
The InChIKey is GJDKTYNVWDVFHK-XCNDVJPKSA-N. The full InChI is InChI=1S/C27H30F3N3O3/c1-3-36-16-24(33-26(34)19-8-11-25(35-2)32-15-19)18-6-4-17(5-7-18)21-12-13-31-23-10-9-20(14-22(21)23)27(28,29)30/h8-15,17-18,24H,3-7,16H2,1-2H3,(H,33,34)/t17?,18?,24-/m0/s1.
What are the key properties of N-[(1R)-2-ethoxy-1-[4-[6-(trifluoromethyl)quinolin-4-yl]cyclohexyl]ethyl]-6-methoxypyridine-3-carboxamide?
N-[(1R)-2-ethoxy-1-[4-[6-(trifluoromethyl)quinolin-4-yl]cyclohexyl]ethyl]-6-methoxypyridine-3-carboxamide has a molecular weight of 501.55 g/mol, XLogP of 5.77, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-2-ethoxy-1-[4-[6-(trifluoromethyl)quinolin-4-yl]cyclohexyl]ethyl]-6-methoxypyridine-3-carboxamide is sourced from PubChem (CID 142471243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).