2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(2,6-dimethoxy-3-pyridinyl)-6-[(2S,4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-3-pyridinyl]-N,2-dimethylpropanamide

C30H32F6N4O5 — CID 87304675

IUPAC2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(2,6-dimethoxy-3-pyridinyl)-6-[(2S,4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-3-pyridinyl]-N,2-dimethylpropanamide
SMILESCOc1ccc(-c2cc(N3C[C@H](O)C[C@H]3CO)ncc2N(C)C(=O)C(C)(C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(OC)n1
InChIInChI=1S/C30H32F6N4O5/c1-28(2,16-8-17(29(31,32)33)10-18(9-16)30(34,35)36)27(43)39(3)23-13-37-24(40-14-20(42)11-19(40)15-41)12-22(23)21-6-7-25(44-4)38-26(21)45-5/h6-10,12-13,19-20,41-42H,11,14-15H2,1-5H3/t19-,20+/m0/s1
InChIKeyBKEPLQYPFRBFHQ-VQTJNVASSA-N
MW642.60 g/mol
LogP5.07
Rot. Bonds8

About 2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(2,6-dimethoxy-3-pyridinyl)-6-[(2S,4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-3-pyridinyl]-N,2-dimethylpropanamide

2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(2,6-dimethoxy-3-pyridinyl)-6-[(2S,4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-3-pyridinyl]-N,2-dimethylpropanamide (PubChem CID 87304675) has the molecular formula C30H32F6N4O5 and a molecular weight of 642.60 g/mol. Its IUPAC name is 2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(2,6-dimethoxy-3-pyridinyl)-6-[(2S,4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-3-pyridinyl]-N,2-dimethylpropanamide.

Molecular Properties

Compound Name2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(2,6-dimethoxy-3-pyridinyl)-6-[(2S,4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-3-pyridinyl]-N,2-dimethylpropanamide
PubChem CID87304675
Molecular FormulaC30H32F6N4O5
Molecular Weight642.60 g/mol
Exact Mass642.23
IUPAC Name2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(2,6-dimethoxy-3-pyridinyl)-6-[(2S,4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-3-pyridinyl]-N,2-dimethylpropanamide
SMILESCOc1ccc(-c2cc(N3C[C@H](O)C[C@H]3CO)ncc2N(C)C(=O)C(C)(C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(OC)n1
InChIInChI=1S/C30H32F6N4O5/c1-28(2,16-8-17(29(31,32)33)10-18(9-16)30(34,35)36)27(43)39(3)23-13-37-24(40-14-20(42)11-19(40)15-41)12-22(23)21-6-7-25(44-4)38-26(21)45-5/h6-10,12-13,19-20,41-42H,11,14-15H2,1-5H3/t19-,20+/m0/s1
InChIKeyBKEPLQYPFRBFHQ-VQTJNVASSA-N
XLogP5.07
TPSA108.25 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.60
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(2,6-dimethoxy-3-pyridinyl)-6-[(2S,4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-3-pyridinyl]-N,2-dimethylpropanamide with MolForge

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Related Compounds

N-[4-(2-aminophenyl)-6-[4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-3-pyridinyl]-2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethylpropanamide
CID 87304667
2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-[4-fluoro-2-(hydroxymethyl)phenyl]-6-[4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-3-pyridinyl]-N,2-dimethylpropanamide
CID 87304024
2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(4-fluoro-2-formylphenyl)-6-[(2S,4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-3-pyridinyl]-N,2-dimethylpropanamide
CID 86597690
2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(4-fluoro-3-methylphenyl)-6-[(2S,4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-3-pyridinyl]-N,2-dimethylpropanamide
CID 87305033
2-[3,5-bis(trifluoromethyl)phenyl]-N-[6-[4-hydroxy-2-(hydroxymethyl)piperidin-1-yl]-4-(2-methylphenyl)-3-pyridinyl]-N,2-dimethylpropanamide
CID 87303981
2-(3,5-dimethylphenyl)-N-[6-[4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-4-(2-methylphenyl)-3-pyridinyl]-N,2-dimethylpropanamide
CID 11352261
N-[4-(2-chlorophenyl)-6-[(2S,4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-3-pyridinyl]-2-(3,5-dimethylphenyl)-N,2-dimethylpropanamide
CID 67195613
2-(3,5-dichlorophenyl)-N-[6-[(2S,4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-4-(2-methylphenyl)-3-pyridinyl]-N,2-dimethylpropanamide
CID 67195899
N-[6-[4-acetamido-2-(hydroxymethyl)pyrrolidin-1-yl]-4-(2-chlorophenyl)-3-pyridinyl]-2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethylpropanamide
CID 11239232
N-[6-[(3R,8aR)-3-(hydroxymethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-4-(4-fluoro-2-methylphenyl)-3-pyridinyl]-2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethylpropanamide;hydrochloride
CID 86642510
2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(4-fluoro-2-methylphenyl)-6-[2-(hydroxymethyl)-4-oxopyrrolidin-1-yl]-3-pyridinyl]-N,2-dimethylpropanamide
CID 87304884
2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(2,5-dichlorophenyl)-6-[3-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-3-pyridinyl]-N,2-dimethylpropanamide
CID 87304578

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(2,6-dimethoxy-3-pyridinyl)-6-[(2S,4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-3-pyridinyl]-N,2-dimethylpropanamide?
The IUPAC name of 2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(2,6-dimethoxy-3-pyridinyl)-6-[(2S,4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-3-pyridinyl]-N,2-dimethylpropanamide (CID 87304675) is 2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(2,6-dimethoxy-3-pyridinyl)-6-[(2S,4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-3-pyridinyl]-N,2-dimethylpropanamide.
What is the SMILES notation for 2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(2,6-dimethoxy-3-pyridinyl)-6-[(2S,4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-3-pyridinyl]-N,2-dimethylpropanamide?
The canonical SMILES for 2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(2,6-dimethoxy-3-pyridinyl)-6-[(2S,4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-3-pyridinyl]-N,2-dimethylpropanamide is COc1ccc(-c2cc(N3C[C@H](O)C[C@H]3CO)ncc2N(C)C(=O)C(C)(C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(OC)n1.
What is the InChIKey of 2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(2,6-dimethoxy-3-pyridinyl)-6-[(2S,4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-3-pyridinyl]-N,2-dimethylpropanamide?
The InChIKey is BKEPLQYPFRBFHQ-VQTJNVASSA-N. The full InChI is InChI=1S/C30H32F6N4O5/c1-28(2,16-8-17(29(31,32)33)10-18(9-16)30(34,35)36)27(43)39(3)23-13-37-24(40-14-20(42)11-19(40)15-41)12-22(23)21-6-7-25(44-4)38-26(21)45-5/h6-10,12-13,19-20,41-42H,11,14-15H2,1-5H3/t19-,20+/m0/s1.
What are the key properties of 2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(2,6-dimethoxy-3-pyridinyl)-6-[(2S,4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-3-pyridinyl]-N,2-dimethylpropanamide?
2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(2,6-dimethoxy-3-pyridinyl)-6-[(2S,4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-3-pyridinyl]-N,2-dimethylpropanamide has a molecular weight of 642.60 g/mol, XLogP of 5.07, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(2,6-dimethoxy-3-pyridinyl)-6-[(2S,4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-3-pyridinyl]-N,2-dimethylpropanamide is sourced from PubChem (CID 87304675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).