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

C29H31Cl2F2N3O3S — CID 68585596

IUPAC1-[[1-[bis(4-chlorophenyl)methyl]-3-[(3,5-difluorophenyl)methylsulfonylmethyl]azetidin-3-yl]methyl]-3-propan-2-ylurea
SMILESCC(C)NC(=O)NCC1(CS(=O)(=O)Cc2cc(F)cc(F)c2)CN(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)C1
InChIInChI=1S/C29H31Cl2F2N3O3S/c1-19(2)35-28(37)34-15-29(18-40(38,39)14-20-11-25(32)13-26(33)12-20)16-36(17-29)27(21-3-7-23(30)8-4-21)22-5-9-24(31)10-6-22/h3-13,19,27H,14-18H2,1-2H3,(H2,34,35,37)
InChIKeyNKYUKDAOALSNIC-UHFFFAOYSA-N
MW610.55 g/mol
LogP5.99
Rot. Bonds10

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 68585596) 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 CID68585596
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(CS(=O)(=O)Cc2cc(F)cc(F)c2)CN(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)C1
InChIInChI=1S/C29H31Cl2F2N3O3S/c1-19(2)35-28(37)34-15-29(18-40(38,39)14-20-11-25(32)13-26(33)12-20)16-36(17-29)27(21-3-7-23(30)8-4-21)22-5-9-24(31)10-6-22/h3-13,19,27H,14-18H2,1-2H3,(H2,34,35,37)
InChIKeyNKYUKDAOALSNIC-UHFFFAOYSA-N
XLogP5.99
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.55
LogP ≤ 55.99
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 68585596) 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(CS(=O)(=O)Cc2cc(F)cc(F)c2)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 NKYUKDAOALSNIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31Cl2F2N3O3S/c1-19(2)35-28(37)34-15-29(18-40(38,39)14-20-11-25(32)13-26(33)12-20)16-36(17-29)27(21-3-7-23(30)8-4-21)22-5-9-24(31)10-6-22/h3-13,19,27H,14-18H2,1-2H3,(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 5.99, 10 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 68585596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).