4-[[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3-methylazetidin-3-yl]methoxy]-5-cyclopropyl-N-cyclopropylsulfonyl-2-fluorobenzamide

C24H24ClF4N3O4S — CID 118120216

IUPAC4-[[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3-methylazetidin-3-yl]methoxy]-5-cyclopropyl-N-cyclopropylsulfonyl-2-fluorobenzamide
SMILESCC1(COc2cc(F)c(C(=O)NS(=O)(=O)C3CC3)cc2C2CC2)CN(c2ncc(C(F)(F)F)cc2Cl)C1
InChIInChI=1S/C24H24ClF4N3O4S/c1-23(10-32(11-23)21-18(25)6-14(9-30-21)24(27,28)29)12-36-20-8-19(26)17(7-16(20)13-2-3-13)22(33)31-37(34,35)15-4-5-15/h6-9,13,15H,2-5,10-12H2,1H3,(H,31,33)
InChIKeyYMFXBFBMVCEBGO-UHFFFAOYSA-N
MW561.99 g/mol
LogP4.90
Rot. Bonds8

About 4-[[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3-methylazetidin-3-yl]methoxy]-5-cyclopropyl-N-cyclopropylsulfonyl-2-fluorobenzamide

4-[[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3-methylazetidin-3-yl]methoxy]-5-cyclopropyl-N-cyclopropylsulfonyl-2-fluorobenzamide (PubChem CID 118120216) has the molecular formula C24H24ClF4N3O4S and a molecular weight of 561.99 g/mol. Its IUPAC name is 4-[[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3-methylazetidin-3-yl]methoxy]-5-cyclopropyl-N-cyclopropylsulfonyl-2-fluorobenzamide.

Molecular Properties

Compound Name4-[[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3-methylazetidin-3-yl]methoxy]-5-cyclopropyl-N-cyclopropylsulfonyl-2-fluorobenzamide
PubChem CID118120216
Molecular FormulaC24H24ClF4N3O4S
Molecular Weight561.99 g/mol
Exact Mass561.11
IUPAC Name4-[[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3-methylazetidin-3-yl]methoxy]-5-cyclopropyl-N-cyclopropylsulfonyl-2-fluorobenzamide
SMILESCC1(COc2cc(F)c(C(=O)NS(=O)(=O)C3CC3)cc2C2CC2)CN(c2ncc(C(F)(F)F)cc2Cl)C1
InChIInChI=1S/C24H24ClF4N3O4S/c1-23(10-32(11-23)21-18(25)6-14(9-30-21)24(27,28)29)12-36-20-8-19(26)17(7-16(20)13-2-3-13)22(33)31-37(34,35)15-4-5-15/h6-9,13,15H,2-5,10-12H2,1H3,(H,31,33)
InChIKeyYMFXBFBMVCEBGO-UHFFFAOYSA-N
XLogP4.90
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.99
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3-methylazetidin-3-yl]methoxy]-5-cyclopropyl-N-cyclopropylsulfonyl-2-fluorobenzamide?
The IUPAC name of 4-[[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3-methylazetidin-3-yl]methoxy]-5-cyclopropyl-N-cyclopropylsulfonyl-2-fluorobenzamide (CID 118120216) is 4-[[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3-methylazetidin-3-yl]methoxy]-5-cyclopropyl-N-cyclopropylsulfonyl-2-fluorobenzamide.
What is the SMILES notation for 4-[[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3-methylazetidin-3-yl]methoxy]-5-cyclopropyl-N-cyclopropylsulfonyl-2-fluorobenzamide?
The canonical SMILES for 4-[[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3-methylazetidin-3-yl]methoxy]-5-cyclopropyl-N-cyclopropylsulfonyl-2-fluorobenzamide is CC1(COc2cc(F)c(C(=O)NS(=O)(=O)C3CC3)cc2C2CC2)CN(c2ncc(C(F)(F)F)cc2Cl)C1.
What is the InChIKey of 4-[[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3-methylazetidin-3-yl]methoxy]-5-cyclopropyl-N-cyclopropylsulfonyl-2-fluorobenzamide?
The InChIKey is YMFXBFBMVCEBGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClF4N3O4S/c1-23(10-32(11-23)21-18(25)6-14(9-30-21)24(27,28)29)12-36-20-8-19(26)17(7-16(20)13-2-3-13)22(33)31-37(34,35)15-4-5-15/h6-9,13,15H,2-5,10-12H2,1H3,(H,31,33).
What are the key properties of 4-[[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3-methylazetidin-3-yl]methoxy]-5-cyclopropyl-N-cyclopropylsulfonyl-2-fluorobenzamide?
4-[[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3-methylazetidin-3-yl]methoxy]-5-cyclopropyl-N-cyclopropylsulfonyl-2-fluorobenzamide has a molecular weight of 561.99 g/mol, XLogP of 4.90, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3-methylazetidin-3-yl]methoxy]-5-cyclopropyl-N-cyclopropylsulfonyl-2-fluorobenzamide is sourced from PubChem (CID 118120216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).