2-[5-chloro-2-[(3S,4S)-3-[[1-(4-chlorobenzoyl)piperidin-4-yl]amino]-4-(2,2,2-trifluoroacetyl)oxypyrrolidin-1-yl]-4-(2,2-difluoroethoxy)phenyl]acetic acid

C28H28Cl2F5N3O6 — CID 87722543

IUPAC2-[5-chloro-2-[(3S,4S)-3-[[1-(4-chlorobenzoyl)piperidin-4-yl]amino]-4-(2,2,2-trifluoroacetyl)oxypyrrolidin-1-yl]-4-(2,2-difluoroethoxy)phenyl]acetic acid
SMILESO=C(O)Cc1cc(Cl)c(OCC(F)F)cc1N1C[C@H](NC2CCN(C(=O)c3ccc(Cl)cc3)CC2)[C@@H](OC(=O)C(F)(F)F)C1
InChIInChI=1S/C28H28Cl2F5N3O6/c29-17-3-1-15(2-4-17)26(41)37-7-5-18(6-8-37)36-20-12-38(13-23(20)44-27(42)28(33,34)35)21-11-22(43-14-24(31)32)19(30)9-16(21)10-25(39)40/h1-4,9,11,18,20,23-24,36H,5-8,10,12-14H2,(H,39,40)/t20-,23-/m0/s1
InChIKeyRPNGSEOAYISZLK-REWPJTCUSA-N
MW668.44 g/mol
LogP4.82
Rot. Bonds10

About 2-[5-chloro-2-[(3S,4S)-3-[[1-(4-chlorobenzoyl)piperidin-4-yl]amino]-4-(2,2,2-trifluoroacetyl)oxypyrrolidin-1-yl]-4-(2,2-difluoroethoxy)phenyl]acetic acid

2-[5-chloro-2-[(3S,4S)-3-[[1-(4-chlorobenzoyl)piperidin-4-yl]amino]-4-(2,2,2-trifluoroacetyl)oxypyrrolidin-1-yl]-4-(2,2-difluoroethoxy)phenyl]acetic acid (PubChem CID 87722543) has the molecular formula C28H28Cl2F5N3O6 and a molecular weight of 668.44 g/mol. Its IUPAC name is 2-[5-chloro-2-[(3S,4S)-3-[[1-(4-chlorobenzoyl)piperidin-4-yl]amino]-4-(2,2,2-trifluoroacetyl)oxypyrrolidin-1-yl]-4-(2,2-difluoroethoxy)phenyl]acetic acid.

Molecular Properties

Compound Name2-[5-chloro-2-[(3S,4S)-3-[[1-(4-chlorobenzoyl)piperidin-4-yl]amino]-4-(2,2,2-trifluoroacetyl)oxypyrrolidin-1-yl]-4-(2,2-difluoroethoxy)phenyl]acetic acid
PubChem CID87722543
Molecular FormulaC28H28Cl2F5N3O6
Molecular Weight668.44 g/mol
Exact Mass667.13
IUPAC Name2-[5-chloro-2-[(3S,4S)-3-[[1-(4-chlorobenzoyl)piperidin-4-yl]amino]-4-(2,2,2-trifluoroacetyl)oxypyrrolidin-1-yl]-4-(2,2-difluoroethoxy)phenyl]acetic acid
SMILESO=C(O)Cc1cc(Cl)c(OCC(F)F)cc1N1C[C@H](NC2CCN(C(=O)c3ccc(Cl)cc3)CC2)[C@@H](OC(=O)C(F)(F)F)C1
InChIInChI=1S/C28H28Cl2F5N3O6/c29-17-3-1-15(2-4-17)26(41)37-7-5-18(6-8-37)36-20-12-38(13-23(20)44-27(42)28(33,34)35)21-11-22(43-14-24(31)32)19(30)9-16(21)10-25(39)40/h1-4,9,11,18,20,23-24,36H,5-8,10,12-14H2,(H,39,40)/t20-,23-/m0/s1
InChIKeyRPNGSEOAYISZLK-REWPJTCUSA-N
XLogP4.82
TPSA108.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500668.44
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[5-chloro-2-[(3S,4S)-3-[[1-(4-chlorobenzoyl)piperidin-4-yl]amino]-4-(2,2,2-trifluoroacetyl)oxypyrrolidin-1-yl]-4-(2,2-difluoroethoxy)phenyl]acetic acid 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

2-[5-chloro-2-[(3R,4R)-3-[[1-(4-chlorobenzoyl)piperidin-4-yl]amino]-4-hydroxypyrrolidin-1-yl]-4-(2,2-difluoroethoxy)phenyl]acetic acid;2,2,2-trifluoroacetic acid
CID 87722545
2-[2-[(3R,4R)-3-[[1-(4-chlorobenzoyl)piperidin-4-yl]amino]-4-hydroxypyrrolidin-1-yl]phenyl]acetic acid;2,2,2-trifluoroacetic acid
CID 69171793
[4-[[1-(4-chlorobenzoyl)piperidin-4-yl]amino]-1-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-yl] 2,2,2-trifluoroacetate
CID 87722501
[(3S,4S)-4-[[1-(4-chlorobenzoyl)piperidin-4-yl]amino]-1-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-yl] 2,2,2-trifluoroacetate
CID 87722500
ethyl 2-[2-[(4R)-3-[[1-(4-chlorobenzoyl)piperidin-4-yl]amino]-4-hydroxypyrrolidin-1-yl]-4-fluorophenyl]acetate
CID 25097545
[2-[(3R,4R)-3-[[1-(4-chlorobenzoyl)piperidin-4-yl]amino]-4-hydroxypyrrolidin-1-yl]phenyl]urea;2,2,2-trifluoroacetic acid
CID 69173020
2-[4-acetyloxy-2-chloro-5-[3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-4-hydroxypyrrolidin-1-yl]phenoxy]ethyl 2,2,2-trifluoroacetate
CID 69172803
2-[5-chloro-2-[(3R,4R)-3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-4-hydroxypyrrolidin-1-yl]-4-(2-hydroxyethoxy)phenoxy]acetic acid;2,2,2-trifluoroacetic acid
CID 69172810
[(3S,4S)-4-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-1-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-yl] 2,2,2-trifluoroacetate
CID 87722379
[2-[(3R,4R)-3-[[1-(4-chlorobenzoyl)piperidin-4-yl]amino]-4-hydroxypyrrolidin-1-yl]phenyl]urea
CID 69173021
(4-chlorophenyl)-[4-[[4-hydroxy-1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]amino]piperidin-1-yl]methanone
CID 69172815
(4-chlorophenyl)-[4-[[(4R)-4-hydroxy-1-pyridin-2-ylpyrrolidin-3-yl]amino]piperidin-1-yl]methanone
CID 25097830

Frequently Asked Questions

What is the IUPAC name of 2-[5-chloro-2-[(3S,4S)-3-[[1-(4-chlorobenzoyl)piperidin-4-yl]amino]-4-(2,2,2-trifluoroacetyl)oxypyrrolidin-1-yl]-4-(2,2-difluoroethoxy)phenyl]acetic acid?
The IUPAC name of 2-[5-chloro-2-[(3S,4S)-3-[[1-(4-chlorobenzoyl)piperidin-4-yl]amino]-4-(2,2,2-trifluoroacetyl)oxypyrrolidin-1-yl]-4-(2,2-difluoroethoxy)phenyl]acetic acid (CID 87722543) is 2-[5-chloro-2-[(3S,4S)-3-[[1-(4-chlorobenzoyl)piperidin-4-yl]amino]-4-(2,2,2-trifluoroacetyl)oxypyrrolidin-1-yl]-4-(2,2-difluoroethoxy)phenyl]acetic acid.
What is the SMILES notation for 2-[5-chloro-2-[(3S,4S)-3-[[1-(4-chlorobenzoyl)piperidin-4-yl]amino]-4-(2,2,2-trifluoroacetyl)oxypyrrolidin-1-yl]-4-(2,2-difluoroethoxy)phenyl]acetic acid?
The canonical SMILES for 2-[5-chloro-2-[(3S,4S)-3-[[1-(4-chlorobenzoyl)piperidin-4-yl]amino]-4-(2,2,2-trifluoroacetyl)oxypyrrolidin-1-yl]-4-(2,2-difluoroethoxy)phenyl]acetic acid is O=C(O)Cc1cc(Cl)c(OCC(F)F)cc1N1C[C@H](NC2CCN(C(=O)c3ccc(Cl)cc3)CC2)[C@@H](OC(=O)C(F)(F)F)C1.
What is the InChIKey of 2-[5-chloro-2-[(3S,4S)-3-[[1-(4-chlorobenzoyl)piperidin-4-yl]amino]-4-(2,2,2-trifluoroacetyl)oxypyrrolidin-1-yl]-4-(2,2-difluoroethoxy)phenyl]acetic acid?
The InChIKey is RPNGSEOAYISZLK-REWPJTCUSA-N. The full InChI is InChI=1S/C28H28Cl2F5N3O6/c29-17-3-1-15(2-4-17)26(41)37-7-5-18(6-8-37)36-20-12-38(13-23(20)44-27(42)28(33,34)35)21-11-22(43-14-24(31)32)19(30)9-16(21)10-25(39)40/h1-4,9,11,18,20,23-24,36H,5-8,10,12-14H2,(H,39,40)/t20-,23-/m0/s1.
What are the key properties of 2-[5-chloro-2-[(3S,4S)-3-[[1-(4-chlorobenzoyl)piperidin-4-yl]amino]-4-(2,2,2-trifluoroacetyl)oxypyrrolidin-1-yl]-4-(2,2-difluoroethoxy)phenyl]acetic acid?
2-[5-chloro-2-[(3S,4S)-3-[[1-(4-chlorobenzoyl)piperidin-4-yl]amino]-4-(2,2,2-trifluoroacetyl)oxypyrrolidin-1-yl]-4-(2,2-difluoroethoxy)phenyl]acetic acid has a molecular weight of 668.44 g/mol, XLogP of 4.82, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-chloro-2-[(3S,4S)-3-[[1-(4-chlorobenzoyl)piperidin-4-yl]amino]-4-(2,2,2-trifluoroacetyl)oxypyrrolidin-1-yl]-4-(2,2-difluoroethoxy)phenyl]acetic acid is sourced from PubChem (CID 87722543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).