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

C30H32Cl2F2N2O4S — CID 68585856

IUPAC2-methylpropyl N-[[1-[bis(4-chlorophenyl)methyl]-3-[(3,5-difluorophenyl)-methylsulfonylmethyl]azetidin-3-yl]methyl]carbamate
SMILESCC(C)COC(=O)NCC1(C(c2cc(F)cc(F)c2)S(C)(=O)=O)CN(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)C1
InChIInChI=1S/C30H32Cl2F2N2O4S/c1-19(2)15-40-29(37)35-16-30(28(41(3,38)39)22-12-25(33)14-26(34)13-22)17-36(18-30)27(20-4-8-23(31)9-5-20)21-6-10-24(32)11-7-21/h4-14,19,27-28H,15-18H2,1-3H3,(H,35,37)
InChIKeyOHICNRDUUNFNNT-UHFFFAOYSA-N
MW625.57 g/mol
LogP6.83
Rot. Bonds10

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

2-methylpropyl N-[[1-[bis(4-chlorophenyl)methyl]-3-[(3,5-difluorophenyl)-methylsulfonylmethyl]azetidin-3-yl]methyl]carbamate (PubChem CID 68585856) has the molecular formula C30H32Cl2F2N2O4S and a molecular weight of 625.57 g/mol. Its IUPAC name is 2-methylpropyl N-[[1-[bis(4-chlorophenyl)methyl]-3-[(3,5-difluorophenyl)-methylsulfonylmethyl]azetidin-3-yl]methyl]carbamate.

Molecular Properties

Compound Name2-methylpropyl N-[[1-[bis(4-chlorophenyl)methyl]-3-[(3,5-difluorophenyl)-methylsulfonylmethyl]azetidin-3-yl]methyl]carbamate
PubChem CID68585856
Molecular FormulaC30H32Cl2F2N2O4S
Molecular Weight625.57 g/mol
Exact Mass624.14
IUPAC Name2-methylpropyl N-[[1-[bis(4-chlorophenyl)methyl]-3-[(3,5-difluorophenyl)-methylsulfonylmethyl]azetidin-3-yl]methyl]carbamate
SMILESCC(C)COC(=O)NCC1(C(c2cc(F)cc(F)c2)S(C)(=O)=O)CN(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)C1
InChIInChI=1S/C30H32Cl2F2N2O4S/c1-19(2)15-40-29(37)35-16-30(28(41(3,38)39)22-12-25(33)14-26(34)13-22)17-36(18-30)27(20-4-8-23(31)9-5-20)21-6-10-24(32)11-7-21/h4-14,19,27-28H,15-18H2,1-3H3,(H,35,37)
InChIKeyOHICNRDUUNFNNT-UHFFFAOYSA-N
XLogP6.83
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.57
LogP ≤ 56.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl N-[[1-[bis(4-chlorophenyl)methyl]-3-[(3,5-difluorophenyl)-methylsulfonylmethyl]azetidin-3-yl]methyl]carbamate?
The IUPAC name of 2-methylpropyl N-[[1-[bis(4-chlorophenyl)methyl]-3-[(3,5-difluorophenyl)-methylsulfonylmethyl]azetidin-3-yl]methyl]carbamate (CID 68585856) is 2-methylpropyl N-[[1-[bis(4-chlorophenyl)methyl]-3-[(3,5-difluorophenyl)-methylsulfonylmethyl]azetidin-3-yl]methyl]carbamate.
What is the SMILES notation for 2-methylpropyl N-[[1-[bis(4-chlorophenyl)methyl]-3-[(3,5-difluorophenyl)-methylsulfonylmethyl]azetidin-3-yl]methyl]carbamate?
The canonical SMILES for 2-methylpropyl N-[[1-[bis(4-chlorophenyl)methyl]-3-[(3,5-difluorophenyl)-methylsulfonylmethyl]azetidin-3-yl]methyl]carbamate is CC(C)COC(=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 2-methylpropyl N-[[1-[bis(4-chlorophenyl)methyl]-3-[(3,5-difluorophenyl)-methylsulfonylmethyl]azetidin-3-yl]methyl]carbamate?
The InChIKey is OHICNRDUUNFNNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32Cl2F2N2O4S/c1-19(2)15-40-29(37)35-16-30(28(41(3,38)39)22-12-25(33)14-26(34)13-22)17-36(18-30)27(20-4-8-23(31)9-5-20)21-6-10-24(32)11-7-21/h4-14,19,27-28H,15-18H2,1-3H3,(H,35,37).
What are the key properties of 2-methylpropyl N-[[1-[bis(4-chlorophenyl)methyl]-3-[(3,5-difluorophenyl)-methylsulfonylmethyl]azetidin-3-yl]methyl]carbamate?
2-methylpropyl N-[[1-[bis(4-chlorophenyl)methyl]-3-[(3,5-difluorophenyl)-methylsulfonylmethyl]azetidin-3-yl]methyl]carbamate has a molecular weight of 625.57 g/mol, XLogP of 6.83, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl N-[[1-[bis(4-chlorophenyl)methyl]-3-[(3,5-difluorophenyl)-methylsulfonylmethyl]azetidin-3-yl]methyl]carbamate is sourced from PubChem (CID 68585856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).