tert-butyl (2S)-1-[4-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-3-fluoroazetidin-3-yl]methoxy]-5-cyclopropyl-2-fluorobenzoyl]pyrrolidine-2-carboxylate;sulfane

C31H36ClF5N2O4S — CID 159934890

IUPACtert-butyl (2S)-1-[4-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-3-fluoroazetidin-3-yl]methoxy]-5-cyclopropyl-2-fluorobenzoyl]pyrrolidine-2-carboxylate;sulfane
SMILESCC(C)(C)OC(=O)[C@@H]1CCCN1C(=O)c1cc(C2CC2)c(OCC2(F)CN(Cc3ccc(Cl)cc3C(F)(F)F)C2)cc1F.S
InChIInChI=1S/C31H34ClF5N2O4.H2S/c1-29(2,3)43-28(41)25-5-4-10-39(25)27(40)22-12-21(18-6-7-18)26(13-24(22)33)42-17-30(34)15-38(16-30)14-19-8-9-20(32)11-23(19)31(35,36)37;/h8-9,11-13,18,25H,4-7,10,14-17H2,1-3H3;1H2/t25-;/m0./s1
InChIKeyOACPTFMAANMYPQ-UQIIZPHYSA-N
MW663.15 g/mol
LogP7.04
Rot. Bonds8

About tert-butyl (2S)-1-[4-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-3-fluoroazetidin-3-yl]methoxy]-5-cyclopropyl-2-fluorobenzoyl]pyrrolidine-2-carboxylate;sulfane

tert-butyl (2S)-1-[4-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-3-fluoroazetidin-3-yl]methoxy]-5-cyclopropyl-2-fluorobenzoyl]pyrrolidine-2-carboxylate;sulfane (PubChem CID 159934890) has the molecular formula C31H36ClF5N2O4S and a molecular weight of 663.15 g/mol. Its IUPAC name is tert-butyl (2S)-1-[4-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-3-fluoroazetidin-3-yl]methoxy]-5-cyclopropyl-2-fluorobenzoyl]pyrrolidine-2-carboxylate;sulfane.

Molecular Properties

Compound Nametert-butyl (2S)-1-[4-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-3-fluoroazetidin-3-yl]methoxy]-5-cyclopropyl-2-fluorobenzoyl]pyrrolidine-2-carboxylate;sulfane
PubChem CID159934890
Molecular FormulaC31H36ClF5N2O4S
Molecular Weight663.15 g/mol
Exact Mass662.20
IUPAC Nametert-butyl (2S)-1-[4-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-3-fluoroazetidin-3-yl]methoxy]-5-cyclopropyl-2-fluorobenzoyl]pyrrolidine-2-carboxylate;sulfane
SMILESCC(C)(C)OC(=O)[C@@H]1CCCN1C(=O)c1cc(C2CC2)c(OCC2(F)CN(Cc3ccc(Cl)cc3C(F)(F)F)C2)cc1F.S
InChIInChI=1S/C31H34ClF5N2O4.H2S/c1-29(2,3)43-28(41)25-5-4-10-39(25)27(40)22-12-21(18-6-7-18)26(13-24(22)33)42-17-30(34)15-38(16-30)14-19-8-9-20(32)11-23(19)31(35,36)37;/h8-9,11-13,18,25H,4-7,10,14-17H2,1-3H3;1H2/t25-;/m0./s1
InChIKeyOACPTFMAANMYPQ-UQIIZPHYSA-N
XLogP7.04
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.15
LogP ≤ 57.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl (2S)-1-[4-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-3-fluoroazetidin-3-yl]methoxy]-5-cyclopropyl-2-fluorobenzoyl]pyrrolidine-2-carboxylate;sulfane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-3-fluoroazetidin-3-yl]methoxy]-5-cyclopropyl-2-fluorobenzoic acid
CID 129315150
tert-butyl 1-[5-cyclopropyl-4-[(4,4-difluoro-1-methylcyclohexyl)methoxy]-2-fluorobenzoyl]pyrrolidine-2-carboxylate
CID 129315162
tert-butyl (2S)-1-[5-cyclopropyl-4-[2-(3,4-dichlorophenoxy)ethyl]-2-fluorobenzoyl]pyrrolidine-2-carboxylate
CID 118649153
tert-butyl (2S)-1-[5-cyclopropyl-4-[[1-[1-(3,5-dichlorophenyl)ethyl]piperidin-4-yl]methoxy]-2-fluorobenzoyl]pyrrolidine-2-carboxylate
CID 118653917
tert-butyl (2S)-1-[5-cyclopropyl-4-[[(3S)-1-[1-(3,5-dichlorophenyl)ethyl]piperidin-3-yl]methoxy]-2-fluorobenzoyl]pyrrolidine-2-carboxylate
CID 118653933
tert-butyl (2S)-1-[4-(1-adamantylmethoxy)-2,5-difluorobenzoyl]pyrrolidine-2-carboxylate
CID 118653733
(2,2,2-trifluoroacetyl) (2S)-1-[5-cyclopropyl-4-[[1-[(3,5-dichlorophenyl)-phenylmethyl]-3-methylazetidin-3-yl]methoxy]-2-fluorobenzoyl]pyrrolidine-2-carboxylate
CID 137442505
1-[4-[[1-[[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methoxy]-5-cyclopropyl-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid;ethane
CID 144996118
methyl (2S)-1-[5-cyclopropyl-4-[[1-[(2,4-dichloro-5-fluorophenyl)methyl]piperidin-4-yl]methoxy]-2-fluorobenzoyl]pyrrolidine-2-carboxylate
CID 130192330
(2S)-1-[5-cyclopropyl-2-fluoro-4-[(3,5,7-trifluoro-1-adamantyl)methoxy]benzoyl]pyrrolidine-2-carboxylic acid
CID 118653560
4-[[1-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-4-fluoropiperidin-4-yl]methoxy]-5-cyclopropyl-2-fluorobenzoyl chloride
CID 118648941
tert-butyl (2S)-1-[2-fluoro-5-methyl-4-(3-tricyclo[3.3.1.03,7]nonanylmethoxy)benzoyl]pyrrolidine-2-carboxylate
CID 138699698

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-1-[4-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-3-fluoroazetidin-3-yl]methoxy]-5-cyclopropyl-2-fluorobenzoyl]pyrrolidine-2-carboxylate;sulfane?
The IUPAC name of tert-butyl (2S)-1-[4-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-3-fluoroazetidin-3-yl]methoxy]-5-cyclopropyl-2-fluorobenzoyl]pyrrolidine-2-carboxylate;sulfane (CID 159934890) is tert-butyl (2S)-1-[4-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-3-fluoroazetidin-3-yl]methoxy]-5-cyclopropyl-2-fluorobenzoyl]pyrrolidine-2-carboxylate;sulfane.
What is the SMILES notation for tert-butyl (2S)-1-[4-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-3-fluoroazetidin-3-yl]methoxy]-5-cyclopropyl-2-fluorobenzoyl]pyrrolidine-2-carboxylate;sulfane?
The canonical SMILES for tert-butyl (2S)-1-[4-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-3-fluoroazetidin-3-yl]methoxy]-5-cyclopropyl-2-fluorobenzoyl]pyrrolidine-2-carboxylate;sulfane is CC(C)(C)OC(=O)[C@@H]1CCCN1C(=O)c1cc(C2CC2)c(OCC2(F)CN(Cc3ccc(Cl)cc3C(F)(F)F)C2)cc1F.S.
What is the InChIKey of tert-butyl (2S)-1-[4-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-3-fluoroazetidin-3-yl]methoxy]-5-cyclopropyl-2-fluorobenzoyl]pyrrolidine-2-carboxylate;sulfane?
The InChIKey is OACPTFMAANMYPQ-UQIIZPHYSA-N. The full InChI is InChI=1S/C31H34ClF5N2O4.H2S/c1-29(2,3)43-28(41)25-5-4-10-39(25)27(40)22-12-21(18-6-7-18)26(13-24(22)33)42-17-30(34)15-38(16-30)14-19-8-9-20(32)11-23(19)31(35,36)37;/h8-9,11-13,18,25H,4-7,10,14-17H2,1-3H3;1H2/t25-;/m0./s1.
What are the key properties of tert-butyl (2S)-1-[4-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-3-fluoroazetidin-3-yl]methoxy]-5-cyclopropyl-2-fluorobenzoyl]pyrrolidine-2-carboxylate;sulfane?
tert-butyl (2S)-1-[4-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-3-fluoroazetidin-3-yl]methoxy]-5-cyclopropyl-2-fluorobenzoyl]pyrrolidine-2-carboxylate;sulfane has a molecular weight of 663.15 g/mol, XLogP of 7.04, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-1-[4-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-3-fluoroazetidin-3-yl]methoxy]-5-cyclopropyl-2-fluorobenzoyl]pyrrolidine-2-carboxylate;sulfane is sourced from PubChem (CID 159934890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).