N-[[4-[(R)-(4-chlorophenyl)-[3-[(3,5-difluorophenyl)-methylsulfonylmethylidene]azetidin-1-yl]methyl]phenyl]methyl]-N-propan-2-ylpropan-2-amine

C31H35ClF2N2O2S — CID 10166894

IUPACN-[[4-[(R)-(4-chlorophenyl)-[3-[(3,5-difluorophenyl)-methylsulfonylmethylidene]azetidin-1-yl]methyl]phenyl]methyl]-N-propan-2-ylpropan-2-amine
SMILESCC(C)N(Cc1ccc([C@H](c2ccc(Cl)cc2)N2CC(=C(c3cc(F)cc(F)c3)S(C)(=O)=O)C2)cc1)C(C)C
InChIInChI=1S/C31H35ClF2N2O2S/c1-20(2)36(21(3)4)17-22-6-8-23(9-7-22)30(24-10-12-27(32)13-11-24)35-18-26(19-35)31(39(5,37)38)25-14-28(33)16-29(34)15-25/h6-16,20-21,30H,17-19H2,1-5H3/t30-/m1/s1
InChIKeyZVCQSDQDTCYOGI-SSEXGKCCSA-N
MW573.15 g/mol
LogP7.10
Rot. Bonds9

About N-[[4-[(R)-(4-chlorophenyl)-[3-[(3,5-difluorophenyl)-methylsulfonylmethylidene]azetidin-1-yl]methyl]phenyl]methyl]-N-propan-2-ylpropan-2-amine

N-[[4-[(R)-(4-chlorophenyl)-[3-[(3,5-difluorophenyl)-methylsulfonylmethylidene]azetidin-1-yl]methyl]phenyl]methyl]-N-propan-2-ylpropan-2-amine (PubChem CID 10166894) has the molecular formula C31H35ClF2N2O2S and a molecular weight of 573.15 g/mol. Its IUPAC name is N-[[4-[(R)-(4-chlorophenyl)-[3-[(3,5-difluorophenyl)-methylsulfonylmethylidene]azetidin-1-yl]methyl]phenyl]methyl]-N-propan-2-ylpropan-2-amine.

Molecular Properties

Compound NameN-[[4-[(R)-(4-chlorophenyl)-[3-[(3,5-difluorophenyl)-methylsulfonylmethylidene]azetidin-1-yl]methyl]phenyl]methyl]-N-propan-2-ylpropan-2-amine
PubChem CID10166894
Molecular FormulaC31H35ClF2N2O2S
Molecular Weight573.15 g/mol
Exact Mass572.21
IUPAC NameN-[[4-[(R)-(4-chlorophenyl)-[3-[(3,5-difluorophenyl)-methylsulfonylmethylidene]azetidin-1-yl]methyl]phenyl]methyl]-N-propan-2-ylpropan-2-amine
SMILESCC(C)N(Cc1ccc([C@H](c2ccc(Cl)cc2)N2CC(=C(c3cc(F)cc(F)c3)S(C)(=O)=O)C2)cc1)C(C)C
InChIInChI=1S/C31H35ClF2N2O2S/c1-20(2)36(21(3)4)17-22-6-8-23(9-7-22)30(24-10-12-27(32)13-11-24)35-18-26(19-35)31(39(5,37)38)25-14-28(33)16-29(34)15-25/h6-16,20-21,30H,17-19H2,1-5H3/t30-/m1/s1
InChIKeyZVCQSDQDTCYOGI-SSEXGKCCSA-N
XLogP7.10
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.15
LogP ≤ 57.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[(R)-(4-chlorophenyl)-[3-[(3,5-difluorophenyl)-methylsulfonylmethylidene]azetidin-1-yl]methyl]phenyl]methyl]-N-propan-2-ylpropan-2-amine?
The IUPAC name of N-[[4-[(R)-(4-chlorophenyl)-[3-[(3,5-difluorophenyl)-methylsulfonylmethylidene]azetidin-1-yl]methyl]phenyl]methyl]-N-propan-2-ylpropan-2-amine (CID 10166894) is N-[[4-[(R)-(4-chlorophenyl)-[3-[(3,5-difluorophenyl)-methylsulfonylmethylidene]azetidin-1-yl]methyl]phenyl]methyl]-N-propan-2-ylpropan-2-amine.
What is the SMILES notation for N-[[4-[(R)-(4-chlorophenyl)-[3-[(3,5-difluorophenyl)-methylsulfonylmethylidene]azetidin-1-yl]methyl]phenyl]methyl]-N-propan-2-ylpropan-2-amine?
The canonical SMILES for N-[[4-[(R)-(4-chlorophenyl)-[3-[(3,5-difluorophenyl)-methylsulfonylmethylidene]azetidin-1-yl]methyl]phenyl]methyl]-N-propan-2-ylpropan-2-amine is CC(C)N(Cc1ccc([C@H](c2ccc(Cl)cc2)N2CC(=C(c3cc(F)cc(F)c3)S(C)(=O)=O)C2)cc1)C(C)C.
What is the InChIKey of N-[[4-[(R)-(4-chlorophenyl)-[3-[(3,5-difluorophenyl)-methylsulfonylmethylidene]azetidin-1-yl]methyl]phenyl]methyl]-N-propan-2-ylpropan-2-amine?
The InChIKey is ZVCQSDQDTCYOGI-SSEXGKCCSA-N. The full InChI is InChI=1S/C31H35ClF2N2O2S/c1-20(2)36(21(3)4)17-22-6-8-23(9-7-22)30(24-10-12-27(32)13-11-24)35-18-26(19-35)31(39(5,37)38)25-14-28(33)16-29(34)15-25/h6-16,20-21,30H,17-19H2,1-5H3/t30-/m1/s1.
What are the key properties of N-[[4-[(R)-(4-chlorophenyl)-[3-[(3,5-difluorophenyl)-methylsulfonylmethylidene]azetidin-1-yl]methyl]phenyl]methyl]-N-propan-2-ylpropan-2-amine?
N-[[4-[(R)-(4-chlorophenyl)-[3-[(3,5-difluorophenyl)-methylsulfonylmethylidene]azetidin-1-yl]methyl]phenyl]methyl]-N-propan-2-ylpropan-2-amine has a molecular weight of 573.15 g/mol, XLogP of 7.10, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(R)-(4-chlorophenyl)-[3-[(3,5-difluorophenyl)-methylsulfonylmethylidene]azetidin-1-yl]methyl]phenyl]methyl]-N-propan-2-ylpropan-2-amine is sourced from PubChem (CID 10166894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).