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

C29H30Cl2F2N2O3S — CID 68585608

IUPACN-[[1-[bis(4-chlorophenyl)methyl]-3-[(3,5-difluorophenyl)-methylsulfonylmethyl]azetidin-3-yl]methyl]-2-methylpropanamide
SMILESCC(C)C(=O)NCC1(C(c2cc(F)cc(F)c2)S(C)(=O)=O)CN(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)C1
InChIInChI=1S/C29H30Cl2F2N2O3S/c1-18(2)28(36)34-15-29(27(39(3,37)38)21-12-24(32)14-25(33)13-21)16-35(17-29)26(19-4-8-22(30)9-5-19)20-6-10-23(31)11-7-20/h4-14,18,26-27H,15-17H2,1-3H3,(H,34,36)
InChIKeyQRONXPOMDXDNGD-UHFFFAOYSA-N
MW595.54 g/mol
LogP6.22
Rot. Bonds9

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

N-[[1-[bis(4-chlorophenyl)methyl]-3-[(3,5-difluorophenyl)-methylsulfonylmethyl]azetidin-3-yl]methyl]-2-methylpropanamide (PubChem CID 68585608) has the molecular formula C29H30Cl2F2N2O3S and a molecular weight of 595.54 g/mol. Its IUPAC name is N-[[1-[bis(4-chlorophenyl)methyl]-3-[(3,5-difluorophenyl)-methylsulfonylmethyl]azetidin-3-yl]methyl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[[1-[bis(4-chlorophenyl)methyl]-3-[(3,5-difluorophenyl)-methylsulfonylmethyl]azetidin-3-yl]methyl]-2-methylpropanamide
PubChem CID68585608
Molecular FormulaC29H30Cl2F2N2O3S
Molecular Weight595.54 g/mol
Exact Mass594.13
IUPAC NameN-[[1-[bis(4-chlorophenyl)methyl]-3-[(3,5-difluorophenyl)-methylsulfonylmethyl]azetidin-3-yl]methyl]-2-methylpropanamide
SMILESCC(C)C(=O)NCC1(C(c2cc(F)cc(F)c2)S(C)(=O)=O)CN(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)C1
InChIInChI=1S/C29H30Cl2F2N2O3S/c1-18(2)28(36)34-15-29(27(39(3,37)38)21-12-24(32)14-25(33)13-21)16-35(17-29)26(19-4-8-22(30)9-5-19)20-6-10-23(31)11-7-20/h4-14,18,26-27H,15-17H2,1-3H3,(H,34,36)
InChIKeyQRONXPOMDXDNGD-UHFFFAOYSA-N
XLogP6.22
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.54
LogP ≤ 56.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[1-[bis(4-chlorophenyl)methyl]-3-[(3,5-difluorophenyl)-methylsulfonylmethyl]azetidin-3-yl]methyl]-2-methylpropanamide?
The IUPAC name of N-[[1-[bis(4-chlorophenyl)methyl]-3-[(3,5-difluorophenyl)-methylsulfonylmethyl]azetidin-3-yl]methyl]-2-methylpropanamide (CID 68585608) is N-[[1-[bis(4-chlorophenyl)methyl]-3-[(3,5-difluorophenyl)-methylsulfonylmethyl]azetidin-3-yl]methyl]-2-methylpropanamide.
What is the SMILES notation for N-[[1-[bis(4-chlorophenyl)methyl]-3-[(3,5-difluorophenyl)-methylsulfonylmethyl]azetidin-3-yl]methyl]-2-methylpropanamide?
The canonical SMILES for N-[[1-[bis(4-chlorophenyl)methyl]-3-[(3,5-difluorophenyl)-methylsulfonylmethyl]azetidin-3-yl]methyl]-2-methylpropanamide is CC(C)C(=O)NCC1(C(c2cc(F)cc(F)c2)S(C)(=O)=O)CN(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)C1.
What is the InChIKey of N-[[1-[bis(4-chlorophenyl)methyl]-3-[(3,5-difluorophenyl)-methylsulfonylmethyl]azetidin-3-yl]methyl]-2-methylpropanamide?
The InChIKey is QRONXPOMDXDNGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30Cl2F2N2O3S/c1-18(2)28(36)34-15-29(27(39(3,37)38)21-12-24(32)14-25(33)13-21)16-35(17-29)26(19-4-8-22(30)9-5-19)20-6-10-23(31)11-7-20/h4-14,18,26-27H,15-17H2,1-3H3,(H,34,36).
What are the key properties of N-[[1-[bis(4-chlorophenyl)methyl]-3-[(3,5-difluorophenyl)-methylsulfonylmethyl]azetidin-3-yl]methyl]-2-methylpropanamide?
N-[[1-[bis(4-chlorophenyl)methyl]-3-[(3,5-difluorophenyl)-methylsulfonylmethyl]azetidin-3-yl]methyl]-2-methylpropanamide has a molecular weight of 595.54 g/mol, XLogP of 6.22, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[bis(4-chlorophenyl)methyl]-3-[(3,5-difluorophenyl)-methylsulfonylmethyl]azetidin-3-yl]methyl]-2-methylpropanamide is sourced from PubChem (CID 68585608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).