N-[2-[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-2-(3,5-difluorophenyl)ethyl]-3-methylbutanamide

C29H30Cl2F2N2O — CID 68883997

IUPACN-[2-[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-2-(3,5-difluorophenyl)ethyl]-3-methylbutanamide
SMILESCC(C)CC(=O)NCC(c1cc(F)cc(F)c1)C1CN(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)C1
InChIInChI=1S/C29H30Cl2F2N2O/c1-18(2)11-28(36)34-15-27(21-12-25(32)14-26(33)13-21)22-16-35(17-22)29(19-3-7-23(30)8-4-19)20-5-9-24(31)10-6-20/h3-10,12-14,18,22,27,29H,11,15-17H2,1-2H3,(H,34,36)
InChIKeyLTCANATYWZHXSL-UHFFFAOYSA-N
MW531.47 g/mol
LogP7.24
Rot. Bonds9

About N-[2-[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-2-(3,5-difluorophenyl)ethyl]-3-methylbutanamide

N-[2-[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-2-(3,5-difluorophenyl)ethyl]-3-methylbutanamide (PubChem CID 68883997) has the molecular formula C29H30Cl2F2N2O and a molecular weight of 531.47 g/mol. Its IUPAC name is N-[2-[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-2-(3,5-difluorophenyl)ethyl]-3-methylbutanamide.

Molecular Properties

Compound NameN-[2-[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-2-(3,5-difluorophenyl)ethyl]-3-methylbutanamide
PubChem CID68883997
Molecular FormulaC29H30Cl2F2N2O
Molecular Weight531.47 g/mol
Exact Mass530.17
IUPAC NameN-[2-[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-2-(3,5-difluorophenyl)ethyl]-3-methylbutanamide
SMILESCC(C)CC(=O)NCC(c1cc(F)cc(F)c1)C1CN(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)C1
InChIInChI=1S/C29H30Cl2F2N2O/c1-18(2)11-28(36)34-15-27(21-12-25(32)14-26(33)13-21)22-16-35(17-22)29(19-3-7-23(30)8-4-19)20-5-9-24(31)10-6-20/h3-10,12-14,18,22,27,29H,11,15-17H2,1-2H3,(H,34,36)
InChIKeyLTCANATYWZHXSL-UHFFFAOYSA-N
XLogP7.24
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.47
LogP ≤ 57.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[2-[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-2-(3,5-difluorophenyl)ethyl]cyclopropanecarboxamide
CID 22506722
[2-[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-2-(3,5-difluorophenyl)ethyl]-propan-2-ylcarbamic acid
CID 91104372
2-[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-2-(3,5-difluorophenyl)-N-(2-pyrrolidin-1-ylethyl)acetamide
CID 22506720
1-[bis(4-chlorophenyl)methyl]-3-[1-(3,5-difluorophenyl)-2-methylpropyl]azetidine
CID 90916383
(2S)-2-[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-N-cycloheptyl-2-(3,5-difluorophenyl)acetamide
CID 68585817
(2S)-2-[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-N-cyclohexyl-2-(3,5-difluorophenyl)acetamide
CID 68585436
1-[bis(4-chlorophenyl)methyl]-N-[2-(3,5-difluorophenyl)ethyl]azetidin-3-amine
CID 141041542
N-[[(2S)-2-[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-2-(3,5-difluorophenyl)cyclopropyl]methyl]acetamide
CID 68883936
2-amino-N-[2-(N-[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-3,5-difluoroanilino)sulfanylethyl]acetamide
CID 143842305
1-[1-[bis(4-fluorophenyl)methyl]azetidin-3-yl]-1-(3,5-difluorophenyl)-2-methylpropan-2-ol
CID 11476275
2-[1-[(3-chlorophenyl)-(4-chlorophenyl)methyl]azetidin-3-yl]-2-(3,5-difluorophenyl)propanoic acid
CID 67055336
2-methylpropyl N-[[1-[bis(4-chlorophenyl)methyl]-3-[(3,5-difluorophenyl)-methylsulfonylmethyl]azetidin-3-yl]methyl]carbamate
CID 68585856

Frequently Asked Questions

What is the IUPAC name of N-[2-[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-2-(3,5-difluorophenyl)ethyl]-3-methylbutanamide?
The IUPAC name of N-[2-[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-2-(3,5-difluorophenyl)ethyl]-3-methylbutanamide (CID 68883997) is N-[2-[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-2-(3,5-difluorophenyl)ethyl]-3-methylbutanamide.
What is the SMILES notation for N-[2-[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-2-(3,5-difluorophenyl)ethyl]-3-methylbutanamide?
The canonical SMILES for N-[2-[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-2-(3,5-difluorophenyl)ethyl]-3-methylbutanamide is CC(C)CC(=O)NCC(c1cc(F)cc(F)c1)C1CN(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)C1.
What is the InChIKey of N-[2-[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-2-(3,5-difluorophenyl)ethyl]-3-methylbutanamide?
The InChIKey is LTCANATYWZHXSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30Cl2F2N2O/c1-18(2)11-28(36)34-15-27(21-12-25(32)14-26(33)13-21)22-16-35(17-22)29(19-3-7-23(30)8-4-19)20-5-9-24(31)10-6-20/h3-10,12-14,18,22,27,29H,11,15-17H2,1-2H3,(H,34,36).
What are the key properties of N-[2-[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-2-(3,5-difluorophenyl)ethyl]-3-methylbutanamide?
N-[2-[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-2-(3,5-difluorophenyl)ethyl]-3-methylbutanamide has a molecular weight of 531.47 g/mol, XLogP of 7.24, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-2-(3,5-difluorophenyl)ethyl]-3-methylbutanamide is sourced from PubChem (CID 68883997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).