4-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-N-cyclopropyl-N-[[2-(2-hydroxypropoxy)-3-methyl-4-pyridinyl]methyl]-5,5-dimethyl-2,6-dihydro-1H-pyridine-3-carboxamide

C36H42ClF2N3O4 — CID 11273791

IUPAC4-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-N-cyclopropyl-N-[[2-(2-hydroxypropoxy)-3-methyl-4-pyridinyl]methyl]-5,5-dimethyl-2,6-dihydro-1H-pyridine-3-carboxamide
SMILESCc1c(CN(C(=O)C2=C(c3ccc(CCCOc4c(F)ccc(F)c4Cl)cc3)C(C)(C)CNC2)C2CC2)ccnc1OCC(C)O
InChIInChI=1S/C36H42ClF2N3O4/c1-22(43)20-46-34-23(2)26(15-16-41-34)19-42(27-11-12-27)35(44)28-18-40-21-36(3,4)31(28)25-9-7-24(8-10-25)6-5-17-45-33-30(39)14-13-29(38)32(33)37/h7-10,13-16,22,27,40,43H,5-6,11-12,17-21H2,1-4H3
InChIKeyONXNDFLMHFUDGB-UHFFFAOYSA-N
MW654.20 g/mol
LogP6.67
Rot. Bonds13

About 4-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-N-cyclopropyl-N-[[2-(2-hydroxypropoxy)-3-methyl-4-pyridinyl]methyl]-5,5-dimethyl-2,6-dihydro-1H-pyridine-3-carboxamide

4-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-N-cyclopropyl-N-[[2-(2-hydroxypropoxy)-3-methyl-4-pyridinyl]methyl]-5,5-dimethyl-2,6-dihydro-1H-pyridine-3-carboxamide (PubChem CID 11273791) has the molecular formula C36H42ClF2N3O4 and a molecular weight of 654.20 g/mol. Its IUPAC name is 4-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-N-cyclopropyl-N-[[2-(2-hydroxypropoxy)-3-methyl-4-pyridinyl]methyl]-5,5-dimethyl-2,6-dihydro-1H-pyridine-3-carboxamide.

Molecular Properties

Compound Name4-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-N-cyclopropyl-N-[[2-(2-hydroxypropoxy)-3-methyl-4-pyridinyl]methyl]-5,5-dimethyl-2,6-dihydro-1H-pyridine-3-carboxamide
PubChem CID11273791
Molecular FormulaC36H42ClF2N3O4
Molecular Weight654.20 g/mol
Exact Mass653.28
IUPAC Name4-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-N-cyclopropyl-N-[[2-(2-hydroxypropoxy)-3-methyl-4-pyridinyl]methyl]-5,5-dimethyl-2,6-dihydro-1H-pyridine-3-carboxamide
SMILESCc1c(CN(C(=O)C2=C(c3ccc(CCCOc4c(F)ccc(F)c4Cl)cc3)C(C)(C)CNC2)C2CC2)ccnc1OCC(C)O
InChIInChI=1S/C36H42ClF2N3O4/c1-22(43)20-46-34-23(2)26(15-16-41-34)19-42(27-11-12-27)35(44)28-18-40-21-36(3,4)31(28)25-9-7-24(8-10-25)6-5-17-45-33-30(39)14-13-29(38)32(33)37/h7-10,13-16,22,27,40,43H,5-6,11-12,17-21H2,1-4H3
InChIKeyONXNDFLMHFUDGB-UHFFFAOYSA-N
XLogP6.67
TPSA83.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.20
LogP ≤ 56.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-N-cyclopropyl-N-[[2-(2-hydroxypropoxy)-3-methyl-4-pyridinyl]methyl]-5,5-dimethyl-2,6-dihydro-1H-pyridine-3-carboxamide?
The IUPAC name of 4-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-N-cyclopropyl-N-[[2-(2-hydroxypropoxy)-3-methyl-4-pyridinyl]methyl]-5,5-dimethyl-2,6-dihydro-1H-pyridine-3-carboxamide (CID 11273791) is 4-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-N-cyclopropyl-N-[[2-(2-hydroxypropoxy)-3-methyl-4-pyridinyl]methyl]-5,5-dimethyl-2,6-dihydro-1H-pyridine-3-carboxamide.
What is the SMILES notation for 4-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-N-cyclopropyl-N-[[2-(2-hydroxypropoxy)-3-methyl-4-pyridinyl]methyl]-5,5-dimethyl-2,6-dihydro-1H-pyridine-3-carboxamide?
The canonical SMILES for 4-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-N-cyclopropyl-N-[[2-(2-hydroxypropoxy)-3-methyl-4-pyridinyl]methyl]-5,5-dimethyl-2,6-dihydro-1H-pyridine-3-carboxamide is Cc1c(CN(C(=O)C2=C(c3ccc(CCCOc4c(F)ccc(F)c4Cl)cc3)C(C)(C)CNC2)C2CC2)ccnc1OCC(C)O.
What is the InChIKey of 4-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-N-cyclopropyl-N-[[2-(2-hydroxypropoxy)-3-methyl-4-pyridinyl]methyl]-5,5-dimethyl-2,6-dihydro-1H-pyridine-3-carboxamide?
The InChIKey is ONXNDFLMHFUDGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H42ClF2N3O4/c1-22(43)20-46-34-23(2)26(15-16-41-34)19-42(27-11-12-27)35(44)28-18-40-21-36(3,4)31(28)25-9-7-24(8-10-25)6-5-17-45-33-30(39)14-13-29(38)32(33)37/h7-10,13-16,22,27,40,43H,5-6,11-12,17-21H2,1-4H3.
What are the key properties of 4-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-N-cyclopropyl-N-[[2-(2-hydroxypropoxy)-3-methyl-4-pyridinyl]methyl]-5,5-dimethyl-2,6-dihydro-1H-pyridine-3-carboxamide?
4-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-N-cyclopropyl-N-[[2-(2-hydroxypropoxy)-3-methyl-4-pyridinyl]methyl]-5,5-dimethyl-2,6-dihydro-1H-pyridine-3-carboxamide has a molecular weight of 654.20 g/mol, XLogP of 6.67, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-N-cyclopropyl-N-[[2-(2-hydroxypropoxy)-3-methyl-4-pyridinyl]methyl]-5,5-dimethyl-2,6-dihydro-1H-pyridine-3-carboxamide is sourced from PubChem (CID 11273791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).