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

C28H30Cl2F5N3O7 — CID 87722545

IUPAC2-[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
SMILESO=C(O)C(F)(F)F.O=C(O)Cc1cc(Cl)c(OCC(F)F)cc1N1C[C@@H](O)[C@H](NC2CCN(C(=O)c3ccc(Cl)cc3)CC2)C1
InChIInChI=1S/C26H29Cl2F2N3O5.C2HF3O2/c27-17-3-1-15(2-4-17)26(37)32-7-5-18(6-8-32)31-20-12-33(13-22(20)34)21-11-23(38-14-24(29)30)19(28)9-16(21)10-25(35)36;3-2(4,5)1(6)7/h1-4,9,11,18,20,22,24,31,34H,5-8,10,12-14H2,(H,35,36);(H,6,7)/t20-,22-;/m1./s1
InChIKeyNBEZMIDNZQHFKR-BNBNXSKYSA-N
MW686.46 g/mol
LogP4.34
Rot. Bonds9

About 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

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 (PubChem CID 87722545) has the molecular formula C28H30Cl2F5N3O7 and a molecular weight of 686.46 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID87722545
Molecular FormulaC28H30Cl2F5N3O7
Molecular Weight686.46 g/mol
Exact Mass685.14
IUPAC Name2-[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
SMILESO=C(O)C(F)(F)F.O=C(O)Cc1cc(Cl)c(OCC(F)F)cc1N1C[C@@H](O)[C@H](NC2CCN(C(=O)c3ccc(Cl)cc3)CC2)C1
InChIInChI=1S/C26H29Cl2F2N3O5.C2HF3O2/c27-17-3-1-15(2-4-17)26(37)32-7-5-18(6-8-32)31-20-12-33(13-22(20)34)21-11-23(38-14-24(29)30)19(28)9-16(21)10-25(35)36;3-2(4,5)1(6)7/h1-4,9,11,18,20,22,24,31,34H,5-8,10,12-14H2,(H,35,36);(H,6,7)/t20-,22-;/m1./s1
InChIKeyNBEZMIDNZQHFKR-BNBNXSKYSA-N
XLogP4.34
TPSA139.64 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500686.46
LogP ≤ 54.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

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
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
[2-[(3R,4R)-3-[[1-(4-chlorobenzoyl)piperidin-4-yl]amino]-4-hydroxypyrrolidin-1-yl]phenyl]urea;2,2,2-trifluoroacetic acid
CID 69173020
ethyl 2-[2-[(4R)-3-[[1-(4-chlorobenzoyl)piperidin-4-yl]amino]-4-hydroxypyrrolidin-1-yl]-4-fluorophenyl]acetate
CID 25097545
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
2-[2-[(4R)-3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-4-hydroxypyrrolidin-1-yl]-4-fluorophenoxy]acetic acid;2,2,2-trifluoroacetic acid
CID 25096298
[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
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
[5-chloro-2-[(3S,4S)-3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-4-hydroxypyrrolidin-1-yl]-4-hydroxyphenyl]urea;2,2,2-trifluoroacetic acid
CID 69173148
[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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(O)C(F)(F)F.O=C(O)Cc1cc(Cl)c(OCC(F)F)cc1N1C[C@@H](O)[C@H](NC2CCN(C(=O)c3ccc(Cl)cc3)CC2)C1.
What is the InChIKey of 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?
The InChIKey is NBEZMIDNZQHFKR-BNBNXSKYSA-N. The full InChI is InChI=1S/C26H29Cl2F2N3O5.C2HF3O2/c27-17-3-1-15(2-4-17)26(37)32-7-5-18(6-8-32)31-20-12-33(13-22(20)34)21-11-23(38-14-24(29)30)19(28)9-16(21)10-25(35)36;3-2(4,5)1(6)7/h1-4,9,11,18,20,22,24,31,34H,5-8,10,12-14H2,(H,35,36);(H,6,7)/t20-,22-;/m1./s1.
What are the key properties of 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?
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 has a molecular weight of 686.46 g/mol, XLogP of 4.34, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 87722545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).