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

C28H29F8N3O5S — CID 139313436

IUPACN-[[(2S)-4-[5-(difluoromethyl)-2-pyridinyl]-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]methyl]-2-methyl-2-methylsulfonylpropanamide
SMILESCC(C)(C(=O)NCC1=C(c2ccc(C(F)F)cn2)C[C@](c2ccc(OCCCC(F)(F)F)cc2)(C(F)(F)F)NC1=O)S(C)(=O)=O
InChIInChI=1S/C28H29F8N3O5S/c1-25(2,45(3,42)43)24(41)38-15-20-19(21-10-5-16(14-37-21)22(29)30)13-26(28(34,35)36,39-23(20)40)17-6-8-18(9-7-17)44-12-4-11-27(31,32)33/h5-10,14,22H,4,11-13,15H2,1-3H3,(H,38,41)(H,39,40)/t26-/m0/s1
InChIKeyHEICAMKCHMTHEF-SANMLTNESA-N
MW671.61 g/mol
LogP5.41
Rot. Bonds11

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

N-[[(2S)-4-[5-(difluoromethyl)-2-pyridinyl]-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]methyl]-2-methyl-2-methylsulfonylpropanamide (PubChem CID 139313436) has the molecular formula C28H29F8N3O5S and a molecular weight of 671.61 g/mol. Its IUPAC name is N-[[(2S)-4-[5-(difluoromethyl)-2-pyridinyl]-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]methyl]-2-methyl-2-methylsulfonylpropanamide.

Molecular Properties

Compound NameN-[[(2S)-4-[5-(difluoromethyl)-2-pyridinyl]-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]methyl]-2-methyl-2-methylsulfonylpropanamide
PubChem CID139313436
Molecular FormulaC28H29F8N3O5S
Molecular Weight671.61 g/mol
Exact Mass671.17
IUPAC NameN-[[(2S)-4-[5-(difluoromethyl)-2-pyridinyl]-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]methyl]-2-methyl-2-methylsulfonylpropanamide
SMILESCC(C)(C(=O)NCC1=C(c2ccc(C(F)F)cn2)C[C@](c2ccc(OCCCC(F)(F)F)cc2)(C(F)(F)F)NC1=O)S(C)(=O)=O
InChIInChI=1S/C28H29F8N3O5S/c1-25(2,45(3,42)43)24(41)38-15-20-19(21-10-5-16(14-37-21)22(29)30)13-26(28(34,35)36,39-23(20)40)17-6-8-18(9-7-17)44-12-4-11-27(31,32)33/h5-10,14,22H,4,11-13,15H2,1-3H3,(H,38,41)(H,39,40)/t26-/m0/s1
InChIKeyHEICAMKCHMTHEF-SANMLTNESA-N
XLogP5.41
TPSA114.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.61
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

US10335401, No. I-47
CID 139313440
N-[(S)-(3-fluoropyridin-2-yl)-[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]-6-oxo-1H-pyridine-3-carboxamide
CID 71144083
(2S)-N-(6-methoxy-3-pyridinyl)-4-(4-methylphenyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide
CID 71581582
US10335401, No. I-57
CID 139313558
US10335401, No. I-43
CID 139313628
US10335401, No. I-72
CID 139313748
N-(6-methoxy-3-pyridinyl)-4-(4-methylphenyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide
CID 78120685
4-[6-(2-fluoro-4-methoxyphenyl)-3-pyridinyl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide
CID 90684333
N-hydroxy-2-methyl-4-[4-[(2-methyl-3-pyridinyl)methoxy]phenyl]-2-methylsulfonylbutanamide
CID 91663372
N-hydroxy-2-methyl-4-[4-[(6-methyl-3-pyridinyl)methoxy]phenyl]-2-methylsulfonylbutanamide
CID 91663396
(2S)-N-cyclopropylsulfonyl-4-(1-ethylpyrazol-3-yl)-2-[2-fluoro-4-(4,4,4-trifluorobutoxy)phenyl]-6-oxo-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide
CID 117723539
(2S)-N-cyclopropylsulfonyl-4-(6-methoxypyridin-3-yl)-6-oxo-2-[4-(6,6,6-trifluorohexoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide
CID 117723602

Frequently Asked Questions

What is the IUPAC name of N-[[(2S)-4-[5-(difluoromethyl)-2-pyridinyl]-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]methyl]-2-methyl-2-methylsulfonylpropanamide?
The IUPAC name of N-[[(2S)-4-[5-(difluoromethyl)-2-pyridinyl]-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]methyl]-2-methyl-2-methylsulfonylpropanamide (CID 139313436) is N-[[(2S)-4-[5-(difluoromethyl)-2-pyridinyl]-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]methyl]-2-methyl-2-methylsulfonylpropanamide.
What is the SMILES notation for N-[[(2S)-4-[5-(difluoromethyl)-2-pyridinyl]-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]methyl]-2-methyl-2-methylsulfonylpropanamide?
The canonical SMILES for N-[[(2S)-4-[5-(difluoromethyl)-2-pyridinyl]-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]methyl]-2-methyl-2-methylsulfonylpropanamide is CC(C)(C(=O)NCC1=C(c2ccc(C(F)F)cn2)C[C@](c2ccc(OCCCC(F)(F)F)cc2)(C(F)(F)F)NC1=O)S(C)(=O)=O.
What is the InChIKey of N-[[(2S)-4-[5-(difluoromethyl)-2-pyridinyl]-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]methyl]-2-methyl-2-methylsulfonylpropanamide?
The InChIKey is HEICAMKCHMTHEF-SANMLTNESA-N. The full InChI is InChI=1S/C28H29F8N3O5S/c1-25(2,45(3,42)43)24(41)38-15-20-19(21-10-5-16(14-37-21)22(29)30)13-26(28(34,35)36,39-23(20)40)17-6-8-18(9-7-17)44-12-4-11-27(31,32)33/h5-10,14,22H,4,11-13,15H2,1-3H3,(H,38,41)(H,39,40)/t26-/m0/s1.
What are the key properties of N-[[(2S)-4-[5-(difluoromethyl)-2-pyridinyl]-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]methyl]-2-methyl-2-methylsulfonylpropanamide?
N-[[(2S)-4-[5-(difluoromethyl)-2-pyridinyl]-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]methyl]-2-methyl-2-methylsulfonylpropanamide has a molecular weight of 671.61 g/mol, XLogP of 5.41, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S)-4-[5-(difluoromethyl)-2-pyridinyl]-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]methyl]-2-methyl-2-methylsulfonylpropanamide is sourced from PubChem (CID 139313436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).