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

C25H29ClF3N5O5 — CID 69173020

IUPAC[2-[(3R,4R)-3-[[1-(4-chlorobenzoyl)piperidin-4-yl]amino]-4-hydroxypyrrolidin-1-yl]phenyl]urea;2,2,2-trifluoroacetic acid
SMILESNC(=O)Nc1ccccc1N1C[C@@H](O)[C@H](NC2CCN(C(=O)c3ccc(Cl)cc3)CC2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H28ClN5O3.C2HF3O2/c24-16-7-5-15(6-8-16)22(31)28-11-9-17(10-12-28)26-19-13-29(14-21(19)30)20-4-2-1-3-18(20)27-23(25)32;3-2(4,5)1(6)7/h1-8,17,19,21,26,30H,9-14H2,(H3,25,27,32);(H,6,7)/t19-,21-;/m1./s1
InChIKeySLAOTQQMRAREHG-GNGUGDOWSA-N
MW571.98 g/mol
LogP2.91
Rot. Bonds5

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

[2-[(3R,4R)-3-[[1-(4-chlorobenzoyl)piperidin-4-yl]amino]-4-hydroxypyrrolidin-1-yl]phenyl]urea;2,2,2-trifluoroacetic acid (PubChem CID 69173020) has the molecular formula C25H29ClF3N5O5 and a molecular weight of 571.98 g/mol. Its IUPAC name is [2-[(3R,4R)-3-[[1-(4-chlorobenzoyl)piperidin-4-yl]amino]-4-hydroxypyrrolidin-1-yl]phenyl]urea;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[2-[(3R,4R)-3-[[1-(4-chlorobenzoyl)piperidin-4-yl]amino]-4-hydroxypyrrolidin-1-yl]phenyl]urea;2,2,2-trifluoroacetic acid
PubChem CID69173020
Molecular FormulaC25H29ClF3N5O5
Molecular Weight571.98 g/mol
Exact Mass571.18
IUPAC Name[2-[(3R,4R)-3-[[1-(4-chlorobenzoyl)piperidin-4-yl]amino]-4-hydroxypyrrolidin-1-yl]phenyl]urea;2,2,2-trifluoroacetic acid
SMILESNC(=O)Nc1ccccc1N1C[C@@H](O)[C@H](NC2CCN(C(=O)c3ccc(Cl)cc3)CC2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H28ClN5O3.C2HF3O2/c24-16-7-5-15(6-8-16)22(31)28-11-9-17(10-12-28)26-19-13-29(14-21(19)30)20-4-2-1-3-18(20)27-23(25)32;3-2(4,5)1(6)7/h1-8,17,19,21,26,30H,9-14H2,(H3,25,27,32);(H,6,7)/t19-,21-;/m1./s1
InChIKeySLAOTQQMRAREHG-GNGUGDOWSA-N
XLogP2.91
TPSA148.23 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.98
LogP ≤ 52.91
H-Bond Donors ≤ 55
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
CID 69173021
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-[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
[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-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
ethyl 2-[2-[(4R)-3-[[1-(4-chlorobenzoyl)piperidin-4-yl]amino]-4-hydroxypyrrolidin-1-yl]-4-fluorophenyl]acetate
CID 25097545
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
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
[5-chloro-2-[3-[4-(4-chlorobenzoyl)piperazin-1-yl]pyrrolidin-1-yl]phenyl]urea
CID 123301688
(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-[(3R,4R)-3-[[1-(4-chlorobenzoyl)piperidin-4-yl]amino]-4-hydroxypyrrolidin-1-yl]phenyl]urea;2,2,2-trifluoroacetic acid?
The IUPAC name of [2-[(3R,4R)-3-[[1-(4-chlorobenzoyl)piperidin-4-yl]amino]-4-hydroxypyrrolidin-1-yl]phenyl]urea;2,2,2-trifluoroacetic acid (CID 69173020) is [2-[(3R,4R)-3-[[1-(4-chlorobenzoyl)piperidin-4-yl]amino]-4-hydroxypyrrolidin-1-yl]phenyl]urea;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [2-[(3R,4R)-3-[[1-(4-chlorobenzoyl)piperidin-4-yl]amino]-4-hydroxypyrrolidin-1-yl]phenyl]urea;2,2,2-trifluoroacetic acid?
The canonical SMILES for [2-[(3R,4R)-3-[[1-(4-chlorobenzoyl)piperidin-4-yl]amino]-4-hydroxypyrrolidin-1-yl]phenyl]urea;2,2,2-trifluoroacetic acid is NC(=O)Nc1ccccc1N1C[C@@H](O)[C@H](NC2CCN(C(=O)c3ccc(Cl)cc3)CC2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of [2-[(3R,4R)-3-[[1-(4-chlorobenzoyl)piperidin-4-yl]amino]-4-hydroxypyrrolidin-1-yl]phenyl]urea;2,2,2-trifluoroacetic acid?
The InChIKey is SLAOTQQMRAREHG-GNGUGDOWSA-N. The full InChI is InChI=1S/C23H28ClN5O3.C2HF3O2/c24-16-7-5-15(6-8-16)22(31)28-11-9-17(10-12-28)26-19-13-29(14-21(19)30)20-4-2-1-3-18(20)27-23(25)32;3-2(4,5)1(6)7/h1-8,17,19,21,26,30H,9-14H2,(H3,25,27,32);(H,6,7)/t19-,21-;/m1./s1.
What are the key properties of [2-[(3R,4R)-3-[[1-(4-chlorobenzoyl)piperidin-4-yl]amino]-4-hydroxypyrrolidin-1-yl]phenyl]urea;2,2,2-trifluoroacetic acid?
[2-[(3R,4R)-3-[[1-(4-chlorobenzoyl)piperidin-4-yl]amino]-4-hydroxypyrrolidin-1-yl]phenyl]urea;2,2,2-trifluoroacetic acid has a molecular weight of 571.98 g/mol, XLogP of 2.91, 5 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3R,4R)-3-[[1-(4-chlorobenzoyl)piperidin-4-yl]amino]-4-hydroxypyrrolidin-1-yl]phenyl]urea;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 69173020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).