2-[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-2-(3,5-difluorophenyl)-N-(2-pyrrolidin-1-ylethyl)acetamide

C30H31Cl2F2N3O — CID 22506720

IUPAC2-[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-2-(3,5-difluorophenyl)-N-(2-pyrrolidin-1-ylethyl)acetamide
SMILESO=C(NCCN1CCCC1)C(c1cc(F)cc(F)c1)C1CN(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)C1
InChIInChI=1S/C30H31Cl2F2N3O/c31-24-7-3-20(4-8-24)29(21-5-9-25(32)10-6-21)37-18-23(19-37)28(22-15-26(33)17-27(34)16-22)30(38)35-11-14-36-12-1-2-13-36/h3-10,15-17,23,28-29H,1-2,11-14,18-19H2,(H,35,38)
InChIKeyCIUFSFVLHBCCOG-UHFFFAOYSA-N
MW558.50 g/mol
LogP6.29
Rot. Bonds9

About 2-[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-2-(3,5-difluorophenyl)-N-(2-pyrrolidin-1-ylethyl)acetamide

2-[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-2-(3,5-difluorophenyl)-N-(2-pyrrolidin-1-ylethyl)acetamide (PubChem CID 22506720) has the molecular formula C30H31Cl2F2N3O and a molecular weight of 558.50 g/mol. Its IUPAC name is 2-[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-2-(3,5-difluorophenyl)-N-(2-pyrrolidin-1-ylethyl)acetamide.

Molecular Properties

Compound Name2-[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-2-(3,5-difluorophenyl)-N-(2-pyrrolidin-1-ylethyl)acetamide
PubChem CID22506720
Molecular FormulaC30H31Cl2F2N3O
Molecular Weight558.50 g/mol
Exact Mass557.18
IUPAC Name2-[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-2-(3,5-difluorophenyl)-N-(2-pyrrolidin-1-ylethyl)acetamide
SMILESO=C(NCCN1CCCC1)C(c1cc(F)cc(F)c1)C1CN(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)C1
InChIInChI=1S/C30H31Cl2F2N3O/c31-24-7-3-20(4-8-24)29(21-5-9-25(32)10-6-21)37-18-23(19-37)28(22-15-26(33)17-27(34)16-22)30(38)35-11-14-36-12-1-2-13-36/h3-10,15-17,23,28-29H,1-2,11-14,18-19H2,(H,35,38)
InChIKeyCIUFSFVLHBCCOG-UHFFFAOYSA-N
XLogP6.29
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.50
LogP ≤ 56.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(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
N-[2-[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-2-(3,5-difluorophenyl)ethyl]cyclopropanecarboxamide
CID 22506722
N-[2-[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-2-(3,5-difluorophenyl)ethyl]-3-methylbutanamide
CID 68883997
[2-[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-2-(3,5-difluorophenyl)ethyl]-propan-2-ylcarbamic acid
CID 91104372
N-[[(2S)-2-[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-2-(3,5-difluorophenyl)cyclopropyl]methyl]acetamide
CID 68883936
1-[bis(4-chlorophenyl)methyl]-N-[2-(3,5-difluorophenyl)ethyl]azetidin-3-amine
CID 141041542
2,2-difluoro-N-(2-pyrrolidin-1-ylethyl)acetamide
CID 103514781
1-[bis(4-fluorophenyl)methyl]-3-[(3,5-difluorophenyl)-methylsulfinylmethyl]azetidine
CID 69157355
2-amino-N-[2-(N-[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-3,5-difluoroanilino)sulfanylethyl]acetamide
CID 143842305
2-[1-[(3-chlorophenyl)-(4-chlorophenyl)methyl]azetidin-3-yl]-2-(3,5-difluorophenyl)propanoic acid
CID 67055336
N-[[1-[bis(4-chlorophenyl)methyl]-3-[(3,5-difluorophenyl)-methylsulfonylmethyl]azetidin-3-yl]methyl]-2-methylpropanamide
CID 68585608

Frequently Asked Questions

What is the IUPAC name of 2-[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-2-(3,5-difluorophenyl)-N-(2-pyrrolidin-1-ylethyl)acetamide?
The IUPAC name of 2-[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-2-(3,5-difluorophenyl)-N-(2-pyrrolidin-1-ylethyl)acetamide (CID 22506720) is 2-[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-2-(3,5-difluorophenyl)-N-(2-pyrrolidin-1-ylethyl)acetamide.
What is the SMILES notation for 2-[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-2-(3,5-difluorophenyl)-N-(2-pyrrolidin-1-ylethyl)acetamide?
The canonical SMILES for 2-[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-2-(3,5-difluorophenyl)-N-(2-pyrrolidin-1-ylethyl)acetamide is O=C(NCCN1CCCC1)C(c1cc(F)cc(F)c1)C1CN(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)C1.
What is the InChIKey of 2-[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-2-(3,5-difluorophenyl)-N-(2-pyrrolidin-1-ylethyl)acetamide?
The InChIKey is CIUFSFVLHBCCOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31Cl2F2N3O/c31-24-7-3-20(4-8-24)29(21-5-9-25(32)10-6-21)37-18-23(19-37)28(22-15-26(33)17-27(34)16-22)30(38)35-11-14-36-12-1-2-13-36/h3-10,15-17,23,28-29H,1-2,11-14,18-19H2,(H,35,38).
What are the key properties of 2-[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-2-(3,5-difluorophenyl)-N-(2-pyrrolidin-1-ylethyl)acetamide?
2-[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-2-(3,5-difluorophenyl)-N-(2-pyrrolidin-1-ylethyl)acetamide has a molecular weight of 558.50 g/mol, XLogP of 6.29, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-2-(3,5-difluorophenyl)-N-(2-pyrrolidin-1-ylethyl)acetamide is sourced from PubChem (CID 22506720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).