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

C29H31Cl2F2N3O3S — CID 22506790

IUPAC1-[[1-[bis(4-chlorophenyl)methyl]-3-[(3,5-difluorophenyl)-methylsulfonylmethyl]azetidin-3-yl]methyl]-3-propan-2-ylurea
SMILESCC(C)NC(=O)NCC1(C(c2cc(F)cc(F)c2)S(C)(=O)=O)CN(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)C1
InChIInChI=1S/C29H31Cl2F2N3O3S/c1-18(2)35-28(37)34-15-29(27(40(3,38)39)21-12-24(32)14-25(33)13-21)16-36(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,(H2,34,35,37)
InChIKeyFKKNWBKQMXAQIG-UHFFFAOYSA-N
MW610.55 g/mol
LogP6.16
Rot. Bonds9

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

1-[[1-[bis(4-chlorophenyl)methyl]-3-[(3,5-difluorophenyl)-methylsulfonylmethyl]azetidin-3-yl]methyl]-3-propan-2-ylurea (PubChem CID 22506790) has the molecular formula C29H31Cl2F2N3O3S and a molecular weight of 610.55 g/mol. Its IUPAC name is 1-[[1-[bis(4-chlorophenyl)methyl]-3-[(3,5-difluorophenyl)-methylsulfonylmethyl]azetidin-3-yl]methyl]-3-propan-2-ylurea.

Molecular Properties

Compound Name1-[[1-[bis(4-chlorophenyl)methyl]-3-[(3,5-difluorophenyl)-methylsulfonylmethyl]azetidin-3-yl]methyl]-3-propan-2-ylurea
PubChem CID22506790
Molecular FormulaC29H31Cl2F2N3O3S
Molecular Weight610.55 g/mol
Exact Mass609.14
IUPAC Name1-[[1-[bis(4-chlorophenyl)methyl]-3-[(3,5-difluorophenyl)-methylsulfonylmethyl]azetidin-3-yl]methyl]-3-propan-2-ylurea
SMILESCC(C)NC(=O)NCC1(C(c2cc(F)cc(F)c2)S(C)(=O)=O)CN(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)C1
InChIInChI=1S/C29H31Cl2F2N3O3S/c1-18(2)35-28(37)34-15-29(27(40(3,38)39)21-12-24(32)14-25(33)13-21)16-36(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,(H2,34,35,37)
InChIKeyFKKNWBKQMXAQIG-UHFFFAOYSA-N
XLogP6.16
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.55
LogP ≤ 56.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[[1-[bis(4-chlorophenyl)methyl]-3-[(3,5-difluorophenyl)-methylsulfonylmethyl]azetidin-3-yl]methyl]-3-propan-2-ylurea?
The IUPAC name of 1-[[1-[bis(4-chlorophenyl)methyl]-3-[(3,5-difluorophenyl)-methylsulfonylmethyl]azetidin-3-yl]methyl]-3-propan-2-ylurea (CID 22506790) is 1-[[1-[bis(4-chlorophenyl)methyl]-3-[(3,5-difluorophenyl)-methylsulfonylmethyl]azetidin-3-yl]methyl]-3-propan-2-ylurea.
What is the SMILES notation for 1-[[1-[bis(4-chlorophenyl)methyl]-3-[(3,5-difluorophenyl)-methylsulfonylmethyl]azetidin-3-yl]methyl]-3-propan-2-ylurea?
The canonical SMILES for 1-[[1-[bis(4-chlorophenyl)methyl]-3-[(3,5-difluorophenyl)-methylsulfonylmethyl]azetidin-3-yl]methyl]-3-propan-2-ylurea is CC(C)NC(=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 1-[[1-[bis(4-chlorophenyl)methyl]-3-[(3,5-difluorophenyl)-methylsulfonylmethyl]azetidin-3-yl]methyl]-3-propan-2-ylurea?
The InChIKey is FKKNWBKQMXAQIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31Cl2F2N3O3S/c1-18(2)35-28(37)34-15-29(27(40(3,38)39)21-12-24(32)14-25(33)13-21)16-36(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,(H2,34,35,37).
What are the key properties of 1-[[1-[bis(4-chlorophenyl)methyl]-3-[(3,5-difluorophenyl)-methylsulfonylmethyl]azetidin-3-yl]methyl]-3-propan-2-ylurea?
1-[[1-[bis(4-chlorophenyl)methyl]-3-[(3,5-difluorophenyl)-methylsulfonylmethyl]azetidin-3-yl]methyl]-3-propan-2-ylurea has a molecular weight of 610.55 g/mol, XLogP of 6.16, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-[bis(4-chlorophenyl)methyl]-3-[(3,5-difluorophenyl)-methylsulfonylmethyl]azetidin-3-yl]methyl]-3-propan-2-ylurea is sourced from PubChem (CID 22506790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).