methyl 6-[[1-[4-[(3,5-dichloropyridine-4-carbonyl)amino]butan-2-yl]piperidin-4-yl]-[4-(trifluoromethyl)phenyl]methoxy]pyridine-2-carboxylate

C30H31Cl2F3N4O4 — CID 11204472

IUPACmethyl 6-[[1-[4-[(3,5-dichloropyridine-4-carbonyl)amino]butan-2-yl]piperidin-4-yl]-[4-(trifluoromethyl)phenyl]methoxy]pyridine-2-carboxylate
SMILESCOC(=O)c1cccc(OC(c2ccc(C(F)(F)F)cc2)C2CCN(C(C)CCNC(=O)c3c(Cl)cncc3Cl)CC2)n1
InChIInChI=1S/C30H31Cl2F3N4O4/c1-18(10-13-37-28(40)26-22(31)16-36-17-23(26)32)39-14-11-20(12-15-39)27(19-6-8-21(9-7-19)30(33,34)35)43-25-5-3-4-24(38-25)29(41)42-2/h3-9,16-18,20,27H,10-15H2,1-2H3,(H,37,40)
InChIKeyBBPIAZGYCZVTCO-UHFFFAOYSA-N
MW639.50 g/mol
LogP6.63
Rot. Bonds10

About methyl 6-[[1-[4-[(3,5-dichloropyridine-4-carbonyl)amino]butan-2-yl]piperidin-4-yl]-[4-(trifluoromethyl)phenyl]methoxy]pyridine-2-carboxylate

methyl 6-[[1-[4-[(3,5-dichloropyridine-4-carbonyl)amino]butan-2-yl]piperidin-4-yl]-[4-(trifluoromethyl)phenyl]methoxy]pyridine-2-carboxylate (PubChem CID 11204472) has the molecular formula C30H31Cl2F3N4O4 and a molecular weight of 639.50 g/mol. Its IUPAC name is methyl 6-[[1-[4-[(3,5-dichloropyridine-4-carbonyl)amino]butan-2-yl]piperidin-4-yl]-[4-(trifluoromethyl)phenyl]methoxy]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-[[1-[4-[(3,5-dichloropyridine-4-carbonyl)amino]butan-2-yl]piperidin-4-yl]-[4-(trifluoromethyl)phenyl]methoxy]pyridine-2-carboxylate
PubChem CID11204472
Molecular FormulaC30H31Cl2F3N4O4
Molecular Weight639.50 g/mol
Exact Mass638.17
IUPAC Namemethyl 6-[[1-[4-[(3,5-dichloropyridine-4-carbonyl)amino]butan-2-yl]piperidin-4-yl]-[4-(trifluoromethyl)phenyl]methoxy]pyridine-2-carboxylate
SMILESCOC(=O)c1cccc(OC(c2ccc(C(F)(F)F)cc2)C2CCN(C(C)CCNC(=O)c3c(Cl)cncc3Cl)CC2)n1
InChIInChI=1S/C30H31Cl2F3N4O4/c1-18(10-13-37-28(40)26-22(31)16-36-17-23(26)32)39-14-11-20(12-15-39)27(19-6-8-21(9-7-19)30(33,34)35)43-25-5-3-4-24(38-25)29(41)42-2/h3-9,16-18,20,27H,10-15H2,1-2H3,(H,37,40)
InChIKeyBBPIAZGYCZVTCO-UHFFFAOYSA-N
XLogP6.63
TPSA93.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.50
LogP ≤ 56.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 6-[[1-[4-[(3,5-dichloropyridine-4-carbonyl)amino]butan-2-yl]piperidin-4-yl]-[4-(trifluoromethyl)phenyl]methoxy]pyridine-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[[1-[4-[(3,5-dichloropyridine-4-carbonyl)amino]butan-2-yl]piperidin-4-yl]-[4-(trifluoromethyl)phenyl]methoxy]pyridine-2-carboxylate?
The IUPAC name of methyl 6-[[1-[4-[(3,5-dichloropyridine-4-carbonyl)amino]butan-2-yl]piperidin-4-yl]-[4-(trifluoromethyl)phenyl]methoxy]pyridine-2-carboxylate (CID 11204472) is methyl 6-[[1-[4-[(3,5-dichloropyridine-4-carbonyl)amino]butan-2-yl]piperidin-4-yl]-[4-(trifluoromethyl)phenyl]methoxy]pyridine-2-carboxylate.
What is the SMILES notation for methyl 6-[[1-[4-[(3,5-dichloropyridine-4-carbonyl)amino]butan-2-yl]piperidin-4-yl]-[4-(trifluoromethyl)phenyl]methoxy]pyridine-2-carboxylate?
The canonical SMILES for methyl 6-[[1-[4-[(3,5-dichloropyridine-4-carbonyl)amino]butan-2-yl]piperidin-4-yl]-[4-(trifluoromethyl)phenyl]methoxy]pyridine-2-carboxylate is COC(=O)c1cccc(OC(c2ccc(C(F)(F)F)cc2)C2CCN(C(C)CCNC(=O)c3c(Cl)cncc3Cl)CC2)n1.
What is the InChIKey of methyl 6-[[1-[4-[(3,5-dichloropyridine-4-carbonyl)amino]butan-2-yl]piperidin-4-yl]-[4-(trifluoromethyl)phenyl]methoxy]pyridine-2-carboxylate?
The InChIKey is BBPIAZGYCZVTCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31Cl2F3N4O4/c1-18(10-13-37-28(40)26-22(31)16-36-17-23(26)32)39-14-11-20(12-15-39)27(19-6-8-21(9-7-19)30(33,34)35)43-25-5-3-4-24(38-25)29(41)42-2/h3-9,16-18,20,27H,10-15H2,1-2H3,(H,37,40).
What are the key properties of methyl 6-[[1-[4-[(3,5-dichloropyridine-4-carbonyl)amino]butan-2-yl]piperidin-4-yl]-[4-(trifluoromethyl)phenyl]methoxy]pyridine-2-carboxylate?
methyl 6-[[1-[4-[(3,5-dichloropyridine-4-carbonyl)amino]butan-2-yl]piperidin-4-yl]-[4-(trifluoromethyl)phenyl]methoxy]pyridine-2-carboxylate has a molecular weight of 639.50 g/mol, XLogP of 6.63, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[[1-[4-[(3,5-dichloropyridine-4-carbonyl)amino]butan-2-yl]piperidin-4-yl]-[4-(trifluoromethyl)phenyl]methoxy]pyridine-2-carboxylate is sourced from PubChem (CID 11204472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).