2-cyano-2-methyl-N-[[(2S)-6-oxo-4-(5-propan-2-yl-2-pyridinyl)-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]methyl]propanamide

C30H32F6N4O3 — CID 139313412

IUPAC2-cyano-2-methyl-N-[[(2S)-6-oxo-4-(5-propan-2-yl-2-pyridinyl)-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]methyl]propanamide
SMILESCC(C)c1ccc(C2=C(CNC(=O)C(C)(C)C#N)C(=O)N[C@@](c3ccc(OCCCC(F)(F)F)cc3)(C(F)(F)F)C2)nc1
InChIInChI=1S/C30H32F6N4O3/c1-18(2)19-6-11-24(38-15-19)22-14-28(30(34,35)36,40-25(41)23(22)16-39-26(42)27(3,4)17-37)20-7-9-21(10-8-20)43-13-5-12-29(31,32)33/h6-11,15,18H,5,12-14,16H2,1-4H3,(H,39,42)(H,40,41)/t28-/m0/s1
InChIKeyIGUMKIGEEOTQCA-NDEPHWFRSA-N
MW610.60 g/mol
LogP6.32
Rot. Bonds10

About 2-cyano-2-methyl-N-[[(2S)-6-oxo-4-(5-propan-2-yl-2-pyridinyl)-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]methyl]propanamide

2-cyano-2-methyl-N-[[(2S)-6-oxo-4-(5-propan-2-yl-2-pyridinyl)-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]methyl]propanamide (PubChem CID 139313412) has the molecular formula C30H32F6N4O3 and a molecular weight of 610.60 g/mol. Its IUPAC name is 2-cyano-2-methyl-N-[[(2S)-6-oxo-4-(5-propan-2-yl-2-pyridinyl)-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]methyl]propanamide.

Molecular Properties

Compound Name2-cyano-2-methyl-N-[[(2S)-6-oxo-4-(5-propan-2-yl-2-pyridinyl)-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]methyl]propanamide
PubChem CID139313412
Molecular FormulaC30H32F6N4O3
Molecular Weight610.60 g/mol
Exact Mass610.24
IUPAC Name2-cyano-2-methyl-N-[[(2S)-6-oxo-4-(5-propan-2-yl-2-pyridinyl)-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]methyl]propanamide
SMILESCC(C)c1ccc(C2=C(CNC(=O)C(C)(C)C#N)C(=O)N[C@@](c3ccc(OCCCC(F)(F)F)cc3)(C(F)(F)F)C2)nc1
InChIInChI=1S/C30H32F6N4O3/c1-18(2)19-6-11-24(38-15-19)22-14-28(30(34,35)36,40-25(41)23(22)16-39-26(42)27(3,4)17-37)20-7-9-21(10-8-20)43-13-5-12-29(31,32)33/h6-11,15,18H,5,12-14,16H2,1-4H3,(H,39,42)(H,40,41)/t28-/m0/s1
InChIKeyIGUMKIGEEOTQCA-NDEPHWFRSA-N
XLogP6.32
TPSA104.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.60
LogP ≤ 56.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-cyano-2-methyl-N-[[(2S)-6-oxo-4-(5-propan-2-yl-2-pyridinyl)-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]methyl]propanamide?
The IUPAC name of 2-cyano-2-methyl-N-[[(2S)-6-oxo-4-(5-propan-2-yl-2-pyridinyl)-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]methyl]propanamide (CID 139313412) is 2-cyano-2-methyl-N-[[(2S)-6-oxo-4-(5-propan-2-yl-2-pyridinyl)-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]methyl]propanamide.
What is the SMILES notation for 2-cyano-2-methyl-N-[[(2S)-6-oxo-4-(5-propan-2-yl-2-pyridinyl)-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]methyl]propanamide?
The canonical SMILES for 2-cyano-2-methyl-N-[[(2S)-6-oxo-4-(5-propan-2-yl-2-pyridinyl)-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]methyl]propanamide is CC(C)c1ccc(C2=C(CNC(=O)C(C)(C)C#N)C(=O)N[C@@](c3ccc(OCCCC(F)(F)F)cc3)(C(F)(F)F)C2)nc1.
What is the InChIKey of 2-cyano-2-methyl-N-[[(2S)-6-oxo-4-(5-propan-2-yl-2-pyridinyl)-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]methyl]propanamide?
The InChIKey is IGUMKIGEEOTQCA-NDEPHWFRSA-N. The full InChI is InChI=1S/C30H32F6N4O3/c1-18(2)19-6-11-24(38-15-19)22-14-28(30(34,35)36,40-25(41)23(22)16-39-26(42)27(3,4)17-37)20-7-9-21(10-8-20)43-13-5-12-29(31,32)33/h6-11,15,18H,5,12-14,16H2,1-4H3,(H,39,42)(H,40,41)/t28-/m0/s1.
What are the key properties of 2-cyano-2-methyl-N-[[(2S)-6-oxo-4-(5-propan-2-yl-2-pyridinyl)-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]methyl]propanamide?
2-cyano-2-methyl-N-[[(2S)-6-oxo-4-(5-propan-2-yl-2-pyridinyl)-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]methyl]propanamide has a molecular weight of 610.60 g/mol, XLogP of 6.32, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-2-methyl-N-[[(2S)-6-oxo-4-(5-propan-2-yl-2-pyridinyl)-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]methyl]propanamide is sourced from PubChem (CID 139313412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).