2-[2-[(3R,4R)-3-[[1-(4-chlorobenzoyl)piperidin-4-yl]amino]-4-hydroxypyrrolidin-1-yl]phenyl]acetic acid;2,2,2-trifluoroacetic acid

C26H29ClF3N3O6 — CID 69171793

IUPAC2-[2-[(3R,4R)-3-[[1-(4-chlorobenzoyl)piperidin-4-yl]amino]-4-hydroxypyrrolidin-1-yl]phenyl]acetic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)Cc1ccccc1N1C[C@@H](O)[C@H](NC2CCN(C(=O)c3ccc(Cl)cc3)CC2)C1
InChIInChI=1S/C24H28ClN3O4.C2HF3O2/c25-18-7-5-16(6-8-18)24(32)27-11-9-19(10-12-27)26-20-14-28(15-22(20)29)21-4-2-1-3-17(21)13-23(30)31;3-2(4,5)1(6)7/h1-8,19-20,22,26,29H,9-15H2,(H,30,31);(H,6,7)/t20-,22-;/m1./s1
InChIKeyCPCAMNIMCNVVRA-BNBNXSKYSA-N
MW571.98 g/mol
LogP3.04
Rot. Bonds6

About 2-[2-[(3R,4R)-3-[[1-(4-chlorobenzoyl)piperidin-4-yl]amino]-4-hydroxypyrrolidin-1-yl]phenyl]acetic acid;2,2,2-trifluoroacetic acid

2-[2-[(3R,4R)-3-[[1-(4-chlorobenzoyl)piperidin-4-yl]amino]-4-hydroxypyrrolidin-1-yl]phenyl]acetic acid;2,2,2-trifluoroacetic acid (PubChem CID 69171793) has the molecular formula C26H29ClF3N3O6 and a molecular weight of 571.98 g/mol. Its IUPAC name is 2-[2-[(3R,4R)-3-[[1-(4-chlorobenzoyl)piperidin-4-yl]amino]-4-hydroxypyrrolidin-1-yl]phenyl]acetic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[2-[(3R,4R)-3-[[1-(4-chlorobenzoyl)piperidin-4-yl]amino]-4-hydroxypyrrolidin-1-yl]phenyl]acetic acid;2,2,2-trifluoroacetic acid
PubChem CID69171793
Molecular FormulaC26H29ClF3N3O6
Molecular Weight571.98 g/mol
Exact Mass571.17
IUPAC Name2-[2-[(3R,4R)-3-[[1-(4-chlorobenzoyl)piperidin-4-yl]amino]-4-hydroxypyrrolidin-1-yl]phenyl]acetic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)Cc1ccccc1N1C[C@@H](O)[C@H](NC2CCN(C(=O)c3ccc(Cl)cc3)CC2)C1
InChIInChI=1S/C24H28ClN3O4.C2HF3O2/c25-18-7-5-16(6-8-18)24(32)27-11-9-19(10-12-27)26-20-14-28(15-22(20)29)21-4-2-1-3-17(21)13-23(30)31;3-2(4,5)1(6)7/h1-8,19-20,22,26,29H,9-15H2,(H,30,31);(H,6,7)/t20-,22-;/m1./s1
InChIKeyCPCAMNIMCNVVRA-BNBNXSKYSA-N
XLogP3.04
TPSA130.41 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.98
LogP ≤ 53.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

[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-[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-[(3R,4R)-3-[[1-(4-chlorobenzoyl)piperidin-4-yl]amino]-4-hydroxypyrrolidin-1-yl]phenyl]urea
CID 69173021
ethyl 2-[2-[(4R)-3-[[1-(4-chlorobenzoyl)piperidin-4-yl]amino]-4-hydroxypyrrolidin-1-yl]-4-fluorophenyl]acetate
CID 25097545
(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-[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-[3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-4-hydroxypyrrolidin-1-yl]benzoic acid
CID 71054633
N-[2-[3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-4-hydroxypyrrolidin-1-yl]phenyl]-2,2,2-trifluoro-N-methylacetamide
CID 87722682
[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
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
(4-chlorophenyl)-[4-[[(3S,4S)-4-hydroxypyrrolidin-3-yl]amino]piperidin-1-yl]methanone
CID 25097535

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3R,4R)-3-[[1-(4-chlorobenzoyl)piperidin-4-yl]amino]-4-hydroxypyrrolidin-1-yl]phenyl]acetic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 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) is 2-[2-[(3R,4R)-3-[[1-(4-chlorobenzoyl)piperidin-4-yl]amino]-4-hydroxypyrrolidin-1-yl]phenyl]acetic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[2-[(3R,4R)-3-[[1-(4-chlorobenzoyl)piperidin-4-yl]amino]-4-hydroxypyrrolidin-1-yl]phenyl]acetic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[2-[(3R,4R)-3-[[1-(4-chlorobenzoyl)piperidin-4-yl]amino]-4-hydroxypyrrolidin-1-yl]phenyl]acetic acid;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(O)Cc1ccccc1N1C[C@@H](O)[C@H](NC2CCN(C(=O)c3ccc(Cl)cc3)CC2)C1.
What is the InChIKey of 2-[2-[(3R,4R)-3-[[1-(4-chlorobenzoyl)piperidin-4-yl]amino]-4-hydroxypyrrolidin-1-yl]phenyl]acetic acid;2,2,2-trifluoroacetic acid?
The InChIKey is CPCAMNIMCNVVRA-BNBNXSKYSA-N. The full InChI is InChI=1S/C24H28ClN3O4.C2HF3O2/c25-18-7-5-16(6-8-18)24(32)27-11-9-19(10-12-27)26-20-14-28(15-22(20)29)21-4-2-1-3-17(21)13-23(30)31;3-2(4,5)1(6)7/h1-8,19-20,22,26,29H,9-15H2,(H,30,31);(H,6,7)/t20-,22-;/m1./s1.
What are the key properties of 2-[2-[(3R,4R)-3-[[1-(4-chlorobenzoyl)piperidin-4-yl]amino]-4-hydroxypyrrolidin-1-yl]phenyl]acetic acid;2,2,2-trifluoroacetic acid?
2-[2-[(3R,4R)-3-[[1-(4-chlorobenzoyl)piperidin-4-yl]amino]-4-hydroxypyrrolidin-1-yl]phenyl]acetic acid;2,2,2-trifluoroacetic acid has a molecular weight of 571.98 g/mol, XLogP of 3.04, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(3R,4R)-3-[[1-(4-chlorobenzoyl)piperidin-4-yl]amino]-4-hydroxypyrrolidin-1-yl]phenyl]acetic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 69171793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).