5-[[[4-[2-chloro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-ethyl-2,6-difluorophenyl]methylamino]methyl]-1-methylsulfinylpyrrolidin-2-ol

C24H25ClF8N2O3S — CID 139503664

IUPAC5-[[[4-[2-chloro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-ethyl-2,6-difluorophenyl]methylamino]methyl]-1-methylsulfinylpyrrolidin-2-ol
SMILESCCc1c(-c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2Cl)cc(F)c(CNCC2CCC(O)N2S(C)=O)c1F
InChIInChI=1S/C24H25ClF8N2O3S/c1-3-14-16(15-6-4-12(8-18(15)25)22(37,23(28,29)30)24(31,32)33)9-19(26)17(21(14)27)11-34-10-13-5-7-20(36)35(13)39(2)38/h4,6,8-9,13,20,34,36-37H,3,5,7,10-11H2,1-2H3
InChIKeyNCNUZBSHOOXMKS-UHFFFAOYSA-N
MW608.98 g/mol
LogP5.33
Rot. Bonds8

About 5-[[[4-[2-chloro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-ethyl-2,6-difluorophenyl]methylamino]methyl]-1-methylsulfinylpyrrolidin-2-ol

5-[[[4-[2-chloro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-ethyl-2,6-difluorophenyl]methylamino]methyl]-1-methylsulfinylpyrrolidin-2-ol (PubChem CID 139503664) has the molecular formula C24H25ClF8N2O3S and a molecular weight of 608.98 g/mol. Its IUPAC name is 5-[[[4-[2-chloro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-ethyl-2,6-difluorophenyl]methylamino]methyl]-1-methylsulfinylpyrrolidin-2-ol.

Molecular Properties

Compound Name5-[[[4-[2-chloro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-ethyl-2,6-difluorophenyl]methylamino]methyl]-1-methylsulfinylpyrrolidin-2-ol
PubChem CID139503664
Molecular FormulaC24H25ClF8N2O3S
Molecular Weight608.98 g/mol
Exact Mass608.11
IUPAC Name5-[[[4-[2-chloro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-ethyl-2,6-difluorophenyl]methylamino]methyl]-1-methylsulfinylpyrrolidin-2-ol
SMILESCCc1c(-c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2Cl)cc(F)c(CNCC2CCC(O)N2S(C)=O)c1F
InChIInChI=1S/C24H25ClF8N2O3S/c1-3-14-16(15-6-4-12(8-18(15)25)22(37,23(28,29)30)24(31,32)33)9-19(26)17(21(14)27)11-34-10-13-5-7-20(36)35(13)39(2)38/h4,6,8-9,13,20,34,36-37H,3,5,7,10-11H2,1-2H3
InChIKeyNCNUZBSHOOXMKS-UHFFFAOYSA-N
XLogP5.33
TPSA72.80 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.98
LogP ≤ 55.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 5-[[[4-[2-chloro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-ethyl-2,6-difluorophenyl]methylamino]methyl]-1-methylsulfinylpyrrolidin-2-ol with MolForge

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Related Compounds

4-[2-chloro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-ethyl-2,6-difluorobenzaldehyde
CID 139490433
2-[3-chloro-4-[2-ethyl-5-fluoro-4-[(8-methylsulfonyl-3,8-diazabicyclo[3.2.1]octan-3-yl)methyl]phenyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 139490317
2-[4-[2-ethyl-3,6-difluoro-4-[(2-methylsulfonyl-2,6-diazaspiro[3.3]heptan-6-yl)methyl]phenyl]-3-fluorophenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 150215559
5-[2-fluoro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]furan-2-carbaldehyde
CID 169334255
2-chloro-1-ethyl-4-(trifluoromethyl)benzene;ethane
CID 144611727
1-[5-[(cyclobutylmethylamino)methyl]-2-ethyl-3-fluorophenyl]propan-1-one
CID 172589028
(2,5-dichlorophenyl)-[4-(ethylaminomethyl)piperidin-1-yl]methanone
CID 80551581
N-[(2-chloro-6-fluorophenyl)methyl]-1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)methanamine
CID 61011641
ethyl 2-(3-chloro-4-fluorophenyl)-3,3,3-trifluoro-2-hydroxypropanoate
CID 83411281
2-[3-(3-chloro-4-fluorophenyl)-4-phenylphenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 46180961
3-chloro-5-[2-chloro-4-(trifluoromethyl)phenyl]-4-ethyl-1-methylpyrazole
CID 70791395
1-[3-ethyl-4-[[2-fluoro-5-(trifluoromethyl)phenyl]methylamino]piperidin-1-yl]ethanone
CID 71927424

Frequently Asked Questions

What is the IUPAC name of 5-[[[4-[2-chloro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-ethyl-2,6-difluorophenyl]methylamino]methyl]-1-methylsulfinylpyrrolidin-2-ol?
The IUPAC name of 5-[[[4-[2-chloro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-ethyl-2,6-difluorophenyl]methylamino]methyl]-1-methylsulfinylpyrrolidin-2-ol (CID 139503664) is 5-[[[4-[2-chloro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-ethyl-2,6-difluorophenyl]methylamino]methyl]-1-methylsulfinylpyrrolidin-2-ol.
What is the SMILES notation for 5-[[[4-[2-chloro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-ethyl-2,6-difluorophenyl]methylamino]methyl]-1-methylsulfinylpyrrolidin-2-ol?
The canonical SMILES for 5-[[[4-[2-chloro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-ethyl-2,6-difluorophenyl]methylamino]methyl]-1-methylsulfinylpyrrolidin-2-ol is CCc1c(-c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2Cl)cc(F)c(CNCC2CCC(O)N2S(C)=O)c1F.
What is the InChIKey of 5-[[[4-[2-chloro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-ethyl-2,6-difluorophenyl]methylamino]methyl]-1-methylsulfinylpyrrolidin-2-ol?
The InChIKey is NCNUZBSHOOXMKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClF8N2O3S/c1-3-14-16(15-6-4-12(8-18(15)25)22(37,23(28,29)30)24(31,32)33)9-19(26)17(21(14)27)11-34-10-13-5-7-20(36)35(13)39(2)38/h4,6,8-9,13,20,34,36-37H,3,5,7,10-11H2,1-2H3.
What are the key properties of 5-[[[4-[2-chloro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-ethyl-2,6-difluorophenyl]methylamino]methyl]-1-methylsulfinylpyrrolidin-2-ol?
5-[[[4-[2-chloro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-ethyl-2,6-difluorophenyl]methylamino]methyl]-1-methylsulfinylpyrrolidin-2-ol has a molecular weight of 608.98 g/mol, XLogP of 5.33, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[[4-[2-chloro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-ethyl-2,6-difluorophenyl]methylamino]methyl]-1-methylsulfinylpyrrolidin-2-ol is sourced from PubChem (CID 139503664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).