N-[2-[(2S)-6-(4-tert-butylphenyl)-1-methyl-3-oxo-5-[3-[4-(trifluoromethoxy)phenyl]propyl]-2,6-dihydropyridin-2-yl]ethyl]acetamide

C30H37F3N2O3 — CID 143822768

IUPACN-[2-[(2S)-6-(4-tert-butylphenyl)-1-methyl-3-oxo-5-[3-[4-(trifluoromethoxy)phenyl]propyl]-2,6-dihydropyridin-2-yl]ethyl]acetamide
SMILESCC(=O)NCC[C@H]1C(=O)C=C(CCCc2ccc(OC(F)(F)F)cc2)C(c2ccc(C(C)(C)C)cc2)N1C
InChIInChI=1S/C30H37F3N2O3/c1-20(36)34-18-17-26-27(37)19-23(8-6-7-21-9-15-25(16-10-21)38-30(31,32)33)28(35(26)5)22-11-13-24(14-12-22)29(2,3)4/h9-16,19,26,28H,6-8,17-18H2,1-5H3,(H,34,36)/t26-,28?/m0/s1
InChIKeyGGWWNPYFMISQOB-QODXOHEASA-N
MW530.63 g/mol
LogP6.28
Rot. Bonds9

About N-[2-[(2S)-6-(4-tert-butylphenyl)-1-methyl-3-oxo-5-[3-[4-(trifluoromethoxy)phenyl]propyl]-2,6-dihydropyridin-2-yl]ethyl]acetamide

N-[2-[(2S)-6-(4-tert-butylphenyl)-1-methyl-3-oxo-5-[3-[4-(trifluoromethoxy)phenyl]propyl]-2,6-dihydropyridin-2-yl]ethyl]acetamide (PubChem CID 143822768) has the molecular formula C30H37F3N2O3 and a molecular weight of 530.63 g/mol. Its IUPAC name is N-[2-[(2S)-6-(4-tert-butylphenyl)-1-methyl-3-oxo-5-[3-[4-(trifluoromethoxy)phenyl]propyl]-2,6-dihydropyridin-2-yl]ethyl]acetamide.

Molecular Properties

Compound NameN-[2-[(2S)-6-(4-tert-butylphenyl)-1-methyl-3-oxo-5-[3-[4-(trifluoromethoxy)phenyl]propyl]-2,6-dihydropyridin-2-yl]ethyl]acetamide
PubChem CID143822768
Molecular FormulaC30H37F3N2O3
Molecular Weight530.63 g/mol
Exact Mass530.28
IUPAC NameN-[2-[(2S)-6-(4-tert-butylphenyl)-1-methyl-3-oxo-5-[3-[4-(trifluoromethoxy)phenyl]propyl]-2,6-dihydropyridin-2-yl]ethyl]acetamide
SMILESCC(=O)NCC[C@H]1C(=O)C=C(CCCc2ccc(OC(F)(F)F)cc2)C(c2ccc(C(C)(C)C)cc2)N1C
InChIInChI=1S/C30H37F3N2O3/c1-20(36)34-18-17-26-27(37)19-23(8-6-7-21-9-15-25(16-10-21)38-30(31,32)33)28(35(26)5)22-11-13-24(14-12-22)29(2,3)4/h9-16,19,26,28H,6-8,17-18H2,1-5H3,(H,34,36)/t26-,28?/m0/s1
InChIKeyGGWWNPYFMISQOB-QODXOHEASA-N
XLogP6.28
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.63
LogP ≤ 56.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(2S)-6-(4-tert-butylphenyl)-1-methyl-3-oxo-5-[3-[4-(trifluoromethoxy)phenyl]propyl]-2,6-dihydropyridin-2-yl]ethyl]acetamide?
The IUPAC name of N-[2-[(2S)-6-(4-tert-butylphenyl)-1-methyl-3-oxo-5-[3-[4-(trifluoromethoxy)phenyl]propyl]-2,6-dihydropyridin-2-yl]ethyl]acetamide (CID 143822768) is N-[2-[(2S)-6-(4-tert-butylphenyl)-1-methyl-3-oxo-5-[3-[4-(trifluoromethoxy)phenyl]propyl]-2,6-dihydropyridin-2-yl]ethyl]acetamide.
What is the SMILES notation for N-[2-[(2S)-6-(4-tert-butylphenyl)-1-methyl-3-oxo-5-[3-[4-(trifluoromethoxy)phenyl]propyl]-2,6-dihydropyridin-2-yl]ethyl]acetamide?
The canonical SMILES for N-[2-[(2S)-6-(4-tert-butylphenyl)-1-methyl-3-oxo-5-[3-[4-(trifluoromethoxy)phenyl]propyl]-2,6-dihydropyridin-2-yl]ethyl]acetamide is CC(=O)NCC[C@H]1C(=O)C=C(CCCc2ccc(OC(F)(F)F)cc2)C(c2ccc(C(C)(C)C)cc2)N1C.
What is the InChIKey of N-[2-[(2S)-6-(4-tert-butylphenyl)-1-methyl-3-oxo-5-[3-[4-(trifluoromethoxy)phenyl]propyl]-2,6-dihydropyridin-2-yl]ethyl]acetamide?
The InChIKey is GGWWNPYFMISQOB-QODXOHEASA-N. The full InChI is InChI=1S/C30H37F3N2O3/c1-20(36)34-18-17-26-27(37)19-23(8-6-7-21-9-15-25(16-10-21)38-30(31,32)33)28(35(26)5)22-11-13-24(14-12-22)29(2,3)4/h9-16,19,26,28H,6-8,17-18H2,1-5H3,(H,34,36)/t26-,28?/m0/s1.
What are the key properties of N-[2-[(2S)-6-(4-tert-butylphenyl)-1-methyl-3-oxo-5-[3-[4-(trifluoromethoxy)phenyl]propyl]-2,6-dihydropyridin-2-yl]ethyl]acetamide?
N-[2-[(2S)-6-(4-tert-butylphenyl)-1-methyl-3-oxo-5-[3-[4-(trifluoromethoxy)phenyl]propyl]-2,6-dihydropyridin-2-yl]ethyl]acetamide has a molecular weight of 530.63 g/mol, XLogP of 6.28, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2S)-6-(4-tert-butylphenyl)-1-methyl-3-oxo-5-[3-[4-(trifluoromethoxy)phenyl]propyl]-2,6-dihydropyridin-2-yl]ethyl]acetamide is sourced from PubChem (CID 143822768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).