3-[2-[3-[1-(cyclopropylmethyl)-3-phenylazetidin-3-yl]-4-hydroxyphenyl]ethoxy]-N-[1-(4,4-difluorocyclohexyl)ethyl]-N-(2,2-dimethoxyethyl)propanamide

C36H50F2N2O5 — CID 77492312

IUPAC3-[2-[3-[1-(cyclopropylmethyl)-3-phenylazetidin-3-yl]-4-hydroxyphenyl]ethoxy]-N-[1-(4,4-difluorocyclohexyl)ethyl]-N-(2,2-dimethoxyethyl)propanamide
SMILESCOC(CN(C(=O)CCOCCc1ccc(O)c(C2(c3ccccc3)CN(CC3CC3)C2)c1)C(C)C1CCC(F)(F)CC1)OC
InChIInChI=1S/C36H50F2N2O5/c1-26(29-13-17-36(37,38)18-14-29)40(23-34(43-2)44-3)33(42)16-20-45-19-15-27-11-12-32(41)31(21-27)35(30-7-5-4-6-8-30)24-39(25-35)22-28-9-10-28/h4-8,11-12,21,26,28-29,34,41H,9-10,13-20,22-25H2,1-3H3
InChIKeyZRQQSXOZVDJWDN-UHFFFAOYSA-N
MW628.80 g/mol
LogP6.01
Rot. Bonds16

About 3-[2-[3-[1-(cyclopropylmethyl)-3-phenylazetidin-3-yl]-4-hydroxyphenyl]ethoxy]-N-[1-(4,4-difluorocyclohexyl)ethyl]-N-(2,2-dimethoxyethyl)propanamide

3-[2-[3-[1-(cyclopropylmethyl)-3-phenylazetidin-3-yl]-4-hydroxyphenyl]ethoxy]-N-[1-(4,4-difluorocyclohexyl)ethyl]-N-(2,2-dimethoxyethyl)propanamide (PubChem CID 77492312) has the molecular formula C36H50F2N2O5 and a molecular weight of 628.80 g/mol. Its IUPAC name is 3-[2-[3-[1-(cyclopropylmethyl)-3-phenylazetidin-3-yl]-4-hydroxyphenyl]ethoxy]-N-[1-(4,4-difluorocyclohexyl)ethyl]-N-(2,2-dimethoxyethyl)propanamide.

Molecular Properties

Compound Name3-[2-[3-[1-(cyclopropylmethyl)-3-phenylazetidin-3-yl]-4-hydroxyphenyl]ethoxy]-N-[1-(4,4-difluorocyclohexyl)ethyl]-N-(2,2-dimethoxyethyl)propanamide
PubChem CID77492312
Molecular FormulaC36H50F2N2O5
Molecular Weight628.80 g/mol
Exact Mass628.37
IUPAC Name3-[2-[3-[1-(cyclopropylmethyl)-3-phenylazetidin-3-yl]-4-hydroxyphenyl]ethoxy]-N-[1-(4,4-difluorocyclohexyl)ethyl]-N-(2,2-dimethoxyethyl)propanamide
SMILESCOC(CN(C(=O)CCOCCc1ccc(O)c(C2(c3ccccc3)CN(CC3CC3)C2)c1)C(C)C1CCC(F)(F)CC1)OC
InChIInChI=1S/C36H50F2N2O5/c1-26(29-13-17-36(37,38)18-14-29)40(23-34(43-2)44-3)33(42)16-20-45-19-15-27-11-12-32(41)31(21-27)35(30-7-5-4-6-8-30)24-39(25-35)22-28-9-10-28/h4-8,11-12,21,26,28-29,34,41H,9-10,13-20,22-25H2,1-3H3
InChIKeyZRQQSXOZVDJWDN-UHFFFAOYSA-N
XLogP6.01
TPSA71.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.80
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-[1-(cyclopropylmethyl)-3-phenylazetidin-3-yl]-4-hydroxyphenyl]ethoxy]-N-[1-(4,4-difluorocyclohexyl)ethyl]-N-(2,2-dimethoxyethyl)propanamide?
The IUPAC name of 3-[2-[3-[1-(cyclopropylmethyl)-3-phenylazetidin-3-yl]-4-hydroxyphenyl]ethoxy]-N-[1-(4,4-difluorocyclohexyl)ethyl]-N-(2,2-dimethoxyethyl)propanamide (CID 77492312) is 3-[2-[3-[1-(cyclopropylmethyl)-3-phenylazetidin-3-yl]-4-hydroxyphenyl]ethoxy]-N-[1-(4,4-difluorocyclohexyl)ethyl]-N-(2,2-dimethoxyethyl)propanamide.
What is the SMILES notation for 3-[2-[3-[1-(cyclopropylmethyl)-3-phenylazetidin-3-yl]-4-hydroxyphenyl]ethoxy]-N-[1-(4,4-difluorocyclohexyl)ethyl]-N-(2,2-dimethoxyethyl)propanamide?
The canonical SMILES for 3-[2-[3-[1-(cyclopropylmethyl)-3-phenylazetidin-3-yl]-4-hydroxyphenyl]ethoxy]-N-[1-(4,4-difluorocyclohexyl)ethyl]-N-(2,2-dimethoxyethyl)propanamide is COC(CN(C(=O)CCOCCc1ccc(O)c(C2(c3ccccc3)CN(CC3CC3)C2)c1)C(C)C1CCC(F)(F)CC1)OC.
What is the InChIKey of 3-[2-[3-[1-(cyclopropylmethyl)-3-phenylazetidin-3-yl]-4-hydroxyphenyl]ethoxy]-N-[1-(4,4-difluorocyclohexyl)ethyl]-N-(2,2-dimethoxyethyl)propanamide?
The InChIKey is ZRQQSXOZVDJWDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H50F2N2O5/c1-26(29-13-17-36(37,38)18-14-29)40(23-34(43-2)44-3)33(42)16-20-45-19-15-27-11-12-32(41)31(21-27)35(30-7-5-4-6-8-30)24-39(25-35)22-28-9-10-28/h4-8,11-12,21,26,28-29,34,41H,9-10,13-20,22-25H2,1-3H3.
What are the key properties of 3-[2-[3-[1-(cyclopropylmethyl)-3-phenylazetidin-3-yl]-4-hydroxyphenyl]ethoxy]-N-[1-(4,4-difluorocyclohexyl)ethyl]-N-(2,2-dimethoxyethyl)propanamide?
3-[2-[3-[1-(cyclopropylmethyl)-3-phenylazetidin-3-yl]-4-hydroxyphenyl]ethoxy]-N-[1-(4,4-difluorocyclohexyl)ethyl]-N-(2,2-dimethoxyethyl)propanamide has a molecular weight of 628.80 g/mol, XLogP of 6.01, 16 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[3-[1-(cyclopropylmethyl)-3-phenylazetidin-3-yl]-4-hydroxyphenyl]ethoxy]-N-[1-(4,4-difluorocyclohexyl)ethyl]-N-(2,2-dimethoxyethyl)propanamide is sourced from PubChem (CID 77492312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).