5-chloro-4-(cyclopentylmethoxy)-2-fluoro-N-[4-[(3S)-pyrrolidin-3-yl]oxypiperidin-1-yl]sulfonylbenzamide;2,2,2-trifluoroacetic acid

C24H32ClF4N3O7S — CID 175859046

IUPAC5-chloro-4-(cyclopentylmethoxy)-2-fluoro-N-[4-[(3S)-pyrrolidin-3-yl]oxypiperidin-1-yl]sulfonylbenzamide;2,2,2-trifluoroacetic acid
SMILESO=C(NS(=O)(=O)N1CCC(O[C@H]2CCNC2)CC1)c1cc(Cl)c(OCC2CCCC2)cc1F.O=C(O)C(F)(F)F
InChIInChI=1S/C22H31ClFN3O5S.C2HF3O2/c23-19-11-18(20(24)12-21(19)31-14-15-3-1-2-4-15)22(28)26-33(29,30)27-9-6-16(7-10-27)32-17-5-8-25-13-17;3-2(4,5)1(6)7/h11-12,15-17,25H,1-10,13-14H2,(H,26,28);(H,6,7)/t17-;/m0./s1
InChIKeyZBNXGDAKKZGMFW-LMOVPXPDSA-N
MW618.05 g/mol
LogP3.50
Rot. Bonds8

About 5-chloro-4-(cyclopentylmethoxy)-2-fluoro-N-[4-[(3S)-pyrrolidin-3-yl]oxypiperidin-1-yl]sulfonylbenzamide;2,2,2-trifluoroacetic acid

5-chloro-4-(cyclopentylmethoxy)-2-fluoro-N-[4-[(3S)-pyrrolidin-3-yl]oxypiperidin-1-yl]sulfonylbenzamide;2,2,2-trifluoroacetic acid (PubChem CID 175859046) has the molecular formula C24H32ClF4N3O7S and a molecular weight of 618.05 g/mol. Its IUPAC name is 5-chloro-4-(cyclopentylmethoxy)-2-fluoro-N-[4-[(3S)-pyrrolidin-3-yl]oxypiperidin-1-yl]sulfonylbenzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5-chloro-4-(cyclopentylmethoxy)-2-fluoro-N-[4-[(3S)-pyrrolidin-3-yl]oxypiperidin-1-yl]sulfonylbenzamide;2,2,2-trifluoroacetic acid
PubChem CID175859046
Molecular FormulaC24H32ClF4N3O7S
Molecular Weight618.05 g/mol
Exact Mass617.16
IUPAC Name5-chloro-4-(cyclopentylmethoxy)-2-fluoro-N-[4-[(3S)-pyrrolidin-3-yl]oxypiperidin-1-yl]sulfonylbenzamide;2,2,2-trifluoroacetic acid
SMILESO=C(NS(=O)(=O)N1CCC(O[C@H]2CCNC2)CC1)c1cc(Cl)c(OCC2CCCC2)cc1F.O=C(O)C(F)(F)F
InChIInChI=1S/C22H31ClFN3O5S.C2HF3O2/c23-19-11-18(20(24)12-21(19)31-14-15-3-1-2-4-15)22(28)26-33(29,30)27-9-6-16(7-10-27)32-17-5-8-25-13-17;3-2(4,5)1(6)7/h11-12,15-17,25H,1-10,13-14H2,(H,26,28);(H,6,7)/t17-;/m0./s1
InChIKeyZBNXGDAKKZGMFW-LMOVPXPDSA-N
XLogP3.50
TPSA134.27 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500618.05
LogP ≤ 53.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

5-chloro-4-(cyclopentylmethoxy)-2-fluoro-N-[3-[(3R)-pyrrolidin-3-yl]oxyazetidin-1-yl]sulfonylbenzamide
CID 167488867
N-[3-(aminomethyl)pyrrolidin-1-yl]sulfonyl-5-chloro-4-(cyclopentylmethoxy)-2-fluorobenzamide
CID 171761882
tert-butyl 3-[1-[[5-chloro-4-(cyclopentylmethoxy)-2-fluorobenzoyl]sulfamoyl]azetidin-3-yl]oxypyrrolidine-1-carboxylate
CID 167488674
N-[[(3aR,6aS)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]sulfonyl]-5-chloro-4-(cyclopentylmethoxy)-2-fluorobenzamide
CID 167488713
5-chloro-4-(cyclopentylmethoxy)-2-fluoro-N-piperidin-4-ylsulfonylbenzamide
CID 167488669
5-chloro-4-(cyclopentylmethoxy)-2-fluoro-N-(1,3-oxazinan-3-ylsulfonyl)benzamide
CID 175616364
5-cyclopropyl-4-(cyclopropylmethoxy)-2-fluoro-N-[4-(1-methylazetidin-3-yl)oxypiperidin-1-yl]sulfonylbenzamide
CID 167488808
tert-butyl N-[(1R,5S)-3-[[5-chloro-4-(cyclopentylmethoxy)-2-fluorobenzoyl]sulfamoyl]-3-azabicyclo[3.1.0]hexan-1-yl]carbamate
CID 167488530
4-(cyclopentylmethoxy)-5-cyclopropyl-2-fluoro-N-(3-methoxyazetidin-1-yl)sulfonylbenzamide
CID 86703622
tert-butyl (3S)-3-[4-[[5-chloro-4-(cyclopentylmethoxy)-2-fluorobenzoyl]sulfamoyl]phenoxy]pyrrolidine-1-carboxylate
CID 167488605
N-(azetidin-1-ylsulfonyl)-5-cyclopropyl-4-[(4,4-dimethylcyclohexyl)methoxy]-2-fluorobenzamide
CID 86703498
5-chloro-2-fluoro-N-methylsulfonyl-4-(oxan-4-ylmethoxy)benzamide
CID 171343351

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-(cyclopentylmethoxy)-2-fluoro-N-[4-[(3S)-pyrrolidin-3-yl]oxypiperidin-1-yl]sulfonylbenzamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 5-chloro-4-(cyclopentylmethoxy)-2-fluoro-N-[4-[(3S)-pyrrolidin-3-yl]oxypiperidin-1-yl]sulfonylbenzamide;2,2,2-trifluoroacetic acid (CID 175859046) is 5-chloro-4-(cyclopentylmethoxy)-2-fluoro-N-[4-[(3S)-pyrrolidin-3-yl]oxypiperidin-1-yl]sulfonylbenzamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 5-chloro-4-(cyclopentylmethoxy)-2-fluoro-N-[4-[(3S)-pyrrolidin-3-yl]oxypiperidin-1-yl]sulfonylbenzamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 5-chloro-4-(cyclopentylmethoxy)-2-fluoro-N-[4-[(3S)-pyrrolidin-3-yl]oxypiperidin-1-yl]sulfonylbenzamide;2,2,2-trifluoroacetic acid is O=C(NS(=O)(=O)N1CCC(O[C@H]2CCNC2)CC1)c1cc(Cl)c(OCC2CCCC2)cc1F.O=C(O)C(F)(F)F.
What is the InChIKey of 5-chloro-4-(cyclopentylmethoxy)-2-fluoro-N-[4-[(3S)-pyrrolidin-3-yl]oxypiperidin-1-yl]sulfonylbenzamide;2,2,2-trifluoroacetic acid?
The InChIKey is ZBNXGDAKKZGMFW-LMOVPXPDSA-N. The full InChI is InChI=1S/C22H31ClFN3O5S.C2HF3O2/c23-19-11-18(20(24)12-21(19)31-14-15-3-1-2-4-15)22(28)26-33(29,30)27-9-6-16(7-10-27)32-17-5-8-25-13-17;3-2(4,5)1(6)7/h11-12,15-17,25H,1-10,13-14H2,(H,26,28);(H,6,7)/t17-;/m0./s1.
What are the key properties of 5-chloro-4-(cyclopentylmethoxy)-2-fluoro-N-[4-[(3S)-pyrrolidin-3-yl]oxypiperidin-1-yl]sulfonylbenzamide;2,2,2-trifluoroacetic acid?
5-chloro-4-(cyclopentylmethoxy)-2-fluoro-N-[4-[(3S)-pyrrolidin-3-yl]oxypiperidin-1-yl]sulfonylbenzamide;2,2,2-trifluoroacetic acid has a molecular weight of 618.05 g/mol, XLogP of 3.50, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-(cyclopentylmethoxy)-2-fluoro-N-[4-[(3S)-pyrrolidin-3-yl]oxypiperidin-1-yl]sulfonylbenzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 175859046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).