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

C27H29F6N3O4 — CID 139313806

IUPACN-[[(2S)-4-(5-methoxy-2-pyridinyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]methyl]-2-methylpropanamide
SMILESCOc1ccc(C2=C(CNC(=O)C(C)C)C(=O)N[C@@](c3ccc(OCCCC(F)(F)F)cc3)(C(F)(F)F)C2)nc1
InChIInChI=1S/C27H29F6N3O4/c1-16(2)23(37)35-15-21-20(22-10-9-19(39-3)14-34-22)13-25(27(31,32)33,36-24(21)38)17-5-7-18(8-6-17)40-12-4-11-26(28,29)30/h5-10,14,16H,4,11-13,15H2,1-3H3,(H,35,37)(H,36,38)/t25-/m0/s1
InChIKeyLNUVWDAXQMPFCH-VWLOTQADSA-N
MW573.53 g/mol
LogP5.32
Rot. Bonds10

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

N-[[(2S)-4-(5-methoxy-2-pyridinyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]methyl]-2-methylpropanamide (PubChem CID 139313806) has the molecular formula C27H29F6N3O4 and a molecular weight of 573.53 g/mol. Its IUPAC name is N-[[(2S)-4-(5-methoxy-2-pyridinyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]methyl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[[(2S)-4-(5-methoxy-2-pyridinyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]methyl]-2-methylpropanamide
PubChem CID139313806
Molecular FormulaC27H29F6N3O4
Molecular Weight573.53 g/mol
Exact Mass573.21
IUPAC NameN-[[(2S)-4-(5-methoxy-2-pyridinyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]methyl]-2-methylpropanamide
SMILESCOc1ccc(C2=C(CNC(=O)C(C)C)C(=O)N[C@@](c3ccc(OCCCC(F)(F)F)cc3)(C(F)(F)F)C2)nc1
InChIInChI=1S/C27H29F6N3O4/c1-16(2)23(37)35-15-21-20(22-10-9-19(39-3)14-34-22)13-25(27(31,32)33,36-24(21)38)17-5-7-18(8-6-17)40-12-4-11-26(28,29)30/h5-10,14,16H,4,11-13,15H2,1-3H3,(H,35,37)(H,36,38)/t25-/m0/s1
InChIKeyLNUVWDAXQMPFCH-VWLOTQADSA-N
XLogP5.32
TPSA89.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.53
LogP ≤ 55.32
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 N-[[(2S)-4-(5-methoxy-2-pyridinyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]methyl]-2-methylpropanamide?
The IUPAC name of N-[[(2S)-4-(5-methoxy-2-pyridinyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]methyl]-2-methylpropanamide (CID 139313806) is N-[[(2S)-4-(5-methoxy-2-pyridinyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]methyl]-2-methylpropanamide.
What is the SMILES notation for N-[[(2S)-4-(5-methoxy-2-pyridinyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]methyl]-2-methylpropanamide?
The canonical SMILES for N-[[(2S)-4-(5-methoxy-2-pyridinyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]methyl]-2-methylpropanamide is COc1ccc(C2=C(CNC(=O)C(C)C)C(=O)N[C@@](c3ccc(OCCCC(F)(F)F)cc3)(C(F)(F)F)C2)nc1.
What is the InChIKey of N-[[(2S)-4-(5-methoxy-2-pyridinyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]methyl]-2-methylpropanamide?
The InChIKey is LNUVWDAXQMPFCH-VWLOTQADSA-N. The full InChI is InChI=1S/C27H29F6N3O4/c1-16(2)23(37)35-15-21-20(22-10-9-19(39-3)14-34-22)13-25(27(31,32)33,36-24(21)38)17-5-7-18(8-6-17)40-12-4-11-26(28,29)30/h5-10,14,16H,4,11-13,15H2,1-3H3,(H,35,37)(H,36,38)/t25-/m0/s1.
What are the key properties of N-[[(2S)-4-(5-methoxy-2-pyridinyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]methyl]-2-methylpropanamide?
N-[[(2S)-4-(5-methoxy-2-pyridinyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]methyl]-2-methylpropanamide has a molecular weight of 573.53 g/mol, XLogP of 5.32, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S)-4-(5-methoxy-2-pyridinyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]methyl]-2-methylpropanamide is sourced from PubChem (CID 139313806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).