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

C23H28ClN5O3 — CID 69173021

IUPAC[2-[(3R,4R)-3-[[1-(4-chlorobenzoyl)piperidin-4-yl]amino]-4-hydroxypyrrolidin-1-yl]phenyl]urea
SMILESNC(=O)Nc1ccccc1N1C[C@@H](O)[C@H](NC2CCN(C(=O)c3ccc(Cl)cc3)CC2)C1
InChIInChI=1S/C23H28ClN5O3/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/h1-8,17,19,21,26,30H,9-14H2,(H3,25,27,32)/t19-,21-/m1/s1
InChIKeyYQXRKHQQIFPGFK-TZIWHRDSSA-N
MW457.96 g/mol
LogP2.27
Rot. Bonds5

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

[2-[(3R,4R)-3-[[1-(4-chlorobenzoyl)piperidin-4-yl]amino]-4-hydroxypyrrolidin-1-yl]phenyl]urea (PubChem CID 69173021) has the molecular formula C23H28ClN5O3 and a molecular weight of 457.96 g/mol. Its IUPAC name is [2-[(3R,4R)-3-[[1-(4-chlorobenzoyl)piperidin-4-yl]amino]-4-hydroxypyrrolidin-1-yl]phenyl]urea.

Molecular Properties

Compound Name[2-[(3R,4R)-3-[[1-(4-chlorobenzoyl)piperidin-4-yl]amino]-4-hydroxypyrrolidin-1-yl]phenyl]urea
PubChem CID69173021
Molecular FormulaC23H28ClN5O3
Molecular Weight457.96 g/mol
Exact Mass457.19
IUPAC Name[2-[(3R,4R)-3-[[1-(4-chlorobenzoyl)piperidin-4-yl]amino]-4-hydroxypyrrolidin-1-yl]phenyl]urea
SMILESNC(=O)Nc1ccccc1N1C[C@@H](O)[C@H](NC2CCN(C(=O)c3ccc(Cl)cc3)CC2)C1
InChIInChI=1S/C23H28ClN5O3/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/h1-8,17,19,21,26,30H,9-14H2,(H3,25,27,32)/t19-,21-/m1/s1
InChIKeyYQXRKHQQIFPGFK-TZIWHRDSSA-N
XLogP2.27
TPSA110.93 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.96
LogP ≤ 52.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze [2-[(3R,4R)-3-[[1-(4-chlorobenzoyl)piperidin-4-yl]amino]-4-hydroxypyrrolidin-1-yl]phenyl]urea with MolForge

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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-[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-chlorophenyl)-[4-[[(4R)-4-hydroxy-1-pyridin-2-ylpyrrolidin-3-yl]amino]piperidin-1-yl]methanone
CID 25097830
(4-chlorophenyl)-[4-[[4-hydroxy-1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]amino]piperidin-1-yl]methanone
CID 69172815
ethyl 2-[2-[(4R)-3-[[1-(4-chlorobenzoyl)piperidin-4-yl]amino]-4-hydroxypyrrolidin-1-yl]-4-fluorophenyl]acetate
CID 25097545
[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
2-[3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-4-hydroxypyrrolidin-1-yl]benzoic acid
CID 71054633
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
N-[2-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]-2,2-dimethylpropanamide
CID 1307505
(4-chlorophenyl)-[4-(methylamino)piperidin-1-yl]methanone
CID 83728657

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?
The IUPAC name of [2-[(3R,4R)-3-[[1-(4-chlorobenzoyl)piperidin-4-yl]amino]-4-hydroxypyrrolidin-1-yl]phenyl]urea (CID 69173021) is [2-[(3R,4R)-3-[[1-(4-chlorobenzoyl)piperidin-4-yl]amino]-4-hydroxypyrrolidin-1-yl]phenyl]urea.
What is the SMILES notation for [2-[(3R,4R)-3-[[1-(4-chlorobenzoyl)piperidin-4-yl]amino]-4-hydroxypyrrolidin-1-yl]phenyl]urea?
The canonical SMILES for [2-[(3R,4R)-3-[[1-(4-chlorobenzoyl)piperidin-4-yl]amino]-4-hydroxypyrrolidin-1-yl]phenyl]urea is NC(=O)Nc1ccccc1N1C[C@@H](O)[C@H](NC2CCN(C(=O)c3ccc(Cl)cc3)CC2)C1.
What is the InChIKey of [2-[(3R,4R)-3-[[1-(4-chlorobenzoyl)piperidin-4-yl]amino]-4-hydroxypyrrolidin-1-yl]phenyl]urea?
The InChIKey is YQXRKHQQIFPGFK-TZIWHRDSSA-N. The full InChI is InChI=1S/C23H28ClN5O3/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/h1-8,17,19,21,26,30H,9-14H2,(H3,25,27,32)/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-[(3R,4R)-3-[[1-(4-chlorobenzoyl)piperidin-4-yl]amino]-4-hydroxypyrrolidin-1-yl]phenyl]urea has a molecular weight of 457.96 g/mol, XLogP of 2.27, 5 rotatable bonds, 4 hydrogen bond donors, and 5 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 is sourced from PubChem (CID 69173021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).