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

C34H38ClF2N3O3 — CID 11238856

IUPAC4-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-N-cyclopropyl-N-[(2-methoxy-3-methyl-4-pyridinyl)methyl]-5,5-dimethyl-2,6-dihydro-1H-pyridine-3-carboxamide
SMILESCOc1nccc(CN(C(=O)C2=C(c3ccc(CCCOc4c(F)ccc(F)c4Cl)cc3)C(C)(C)CNC2)C2CC2)c1C
InChIInChI=1S/C34H38ClF2N3O3/c1-21-24(15-16-39-32(21)42-4)19-40(25-11-12-25)33(41)26-18-38-20-34(2,3)29(26)23-9-7-22(8-10-23)6-5-17-43-31-28(37)14-13-27(36)30(31)35/h7-10,13-16,25,38H,5-6,11-12,17-20H2,1-4H3
InChIKeyUGPQRQQXVSPLPN-UHFFFAOYSA-N
MW610.15 g/mol
LogP6.92
Rot. Bonds11

About 4-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-N-cyclopropyl-N-[(2-methoxy-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-methoxy-3-methyl-4-pyridinyl)methyl]-5,5-dimethyl-2,6-dihydro-1H-pyridine-3-carboxamide (PubChem CID 11238856) has the molecular formula C34H38ClF2N3O3 and a molecular weight of 610.15 g/mol. Its IUPAC name is 4-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-N-cyclopropyl-N-[(2-methoxy-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-methoxy-3-methyl-4-pyridinyl)methyl]-5,5-dimethyl-2,6-dihydro-1H-pyridine-3-carboxamide
PubChem CID11238856
Molecular FormulaC34H38ClF2N3O3
Molecular Weight610.15 g/mol
Exact Mass609.26
IUPAC Name4-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-N-cyclopropyl-N-[(2-methoxy-3-methyl-4-pyridinyl)methyl]-5,5-dimethyl-2,6-dihydro-1H-pyridine-3-carboxamide
SMILESCOc1nccc(CN(C(=O)C2=C(c3ccc(CCCOc4c(F)ccc(F)c4Cl)cc3)C(C)(C)CNC2)C2CC2)c1C
InChIInChI=1S/C34H38ClF2N3O3/c1-21-24(15-16-39-32(21)42-4)19-40(25-11-12-25)33(41)26-18-38-20-34(2,3)29(26)23-9-7-22(8-10-23)6-5-17-43-31-28(37)14-13-27(36)30(31)35/h7-10,13-16,25,38H,5-6,11-12,17-20H2,1-4H3
InChIKeyUGPQRQQXVSPLPN-UHFFFAOYSA-N
XLogP6.92
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.15
LogP ≤ 56.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-methoxy-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-methoxy-3-methyl-4-pyridinyl)methyl]-5,5-dimethyl-2,6-dihydro-1H-pyridine-3-carboxamide (CID 11238856) is 4-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-N-cyclopropyl-N-[(2-methoxy-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-methoxy-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-methoxy-3-methyl-4-pyridinyl)methyl]-5,5-dimethyl-2,6-dihydro-1H-pyridine-3-carboxamide is COc1nccc(CN(C(=O)C2=C(c3ccc(CCCOc4c(F)ccc(F)c4Cl)cc3)C(C)(C)CNC2)C2CC2)c1C.
What is the InChIKey of 4-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-N-cyclopropyl-N-[(2-methoxy-3-methyl-4-pyridinyl)methyl]-5,5-dimethyl-2,6-dihydro-1H-pyridine-3-carboxamide?
The InChIKey is UGPQRQQXVSPLPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38ClF2N3O3/c1-21-24(15-16-39-32(21)42-4)19-40(25-11-12-25)33(41)26-18-38-20-34(2,3)29(26)23-9-7-22(8-10-23)6-5-17-43-31-28(37)14-13-27(36)30(31)35/h7-10,13-16,25,38H,5-6,11-12,17-20H2,1-4H3.
What are the key properties of 4-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-N-cyclopropyl-N-[(2-methoxy-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-methoxy-3-methyl-4-pyridinyl)methyl]-5,5-dimethyl-2,6-dihydro-1H-pyridine-3-carboxamide has a molecular weight of 610.15 g/mol, XLogP of 6.92, 11 rotatable bonds, 1 hydrogen bond donors, and 5 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-methoxy-3-methyl-4-pyridinyl)methyl]-5,5-dimethyl-2,6-dihydro-1H-pyridine-3-carboxamide is sourced from PubChem (CID 11238856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).