3-[2-[(4R)-3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-4-hydroxypyrrolidin-1-yl]phenyl]-1,1-dimethylurea

C25H34ClN5O2 — CID 25096042

IUPAC3-[2-[(4R)-3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-4-hydroxypyrrolidin-1-yl]phenyl]-1,1-dimethylurea
SMILESCN(C)C(=O)Nc1ccccc1N1CC(NC2CCN(Cc3ccc(Cl)cc3)CC2)[C@H](O)C1
InChIInChI=1S/C25H34ClN5O2/c1-29(2)25(33)28-21-5-3-4-6-23(21)31-16-22(24(32)17-31)27-20-11-13-30(14-12-20)15-18-7-9-19(26)10-8-18/h3-10,20,22,24,27,32H,11-17H2,1-2H3,(H,28,33)/t22?,24-/m1/s1
InChIKeyQBJPYBPPYXLGFR-SYIFMXBLSA-N
MW472.03 g/mol
LogP3.24
Rot. Bonds6

About 3-[2-[(4R)-3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-4-hydroxypyrrolidin-1-yl]phenyl]-1,1-dimethylurea

3-[2-[(4R)-3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-4-hydroxypyrrolidin-1-yl]phenyl]-1,1-dimethylurea (PubChem CID 25096042) has the molecular formula C25H34ClN5O2 and a molecular weight of 472.03 g/mol. Its IUPAC name is 3-[2-[(4R)-3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-4-hydroxypyrrolidin-1-yl]phenyl]-1,1-dimethylurea.

Molecular Properties

Compound Name3-[2-[(4R)-3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-4-hydroxypyrrolidin-1-yl]phenyl]-1,1-dimethylurea
PubChem CID25096042
Molecular FormulaC25H34ClN5O2
Molecular Weight472.03 g/mol
Exact Mass471.24
IUPAC Name3-[2-[(4R)-3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-4-hydroxypyrrolidin-1-yl]phenyl]-1,1-dimethylurea
SMILESCN(C)C(=O)Nc1ccccc1N1CC(NC2CCN(Cc3ccc(Cl)cc3)CC2)[C@H](O)C1
InChIInChI=1S/C25H34ClN5O2/c1-29(2)25(33)28-21-5-3-4-6-23(21)31-16-22(24(32)17-31)27-20-11-13-30(14-12-20)15-18-7-9-19(26)10-8-18/h3-10,20,22,24,27,32H,11-17H2,1-2H3,(H,28,33)/t22?,24-/m1/s1
InChIKeyQBJPYBPPYXLGFR-SYIFMXBLSA-N
XLogP3.24
TPSA71.08 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.03
LogP ≤ 53.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[(4R)-3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-4-hydroxypyrrolidin-1-yl]phenyl]-1,1-dimethylurea?
The IUPAC name of 3-[2-[(4R)-3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-4-hydroxypyrrolidin-1-yl]phenyl]-1,1-dimethylurea (CID 25096042) is 3-[2-[(4R)-3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-4-hydroxypyrrolidin-1-yl]phenyl]-1,1-dimethylurea.
What is the SMILES notation for 3-[2-[(4R)-3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-4-hydroxypyrrolidin-1-yl]phenyl]-1,1-dimethylurea?
The canonical SMILES for 3-[2-[(4R)-3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-4-hydroxypyrrolidin-1-yl]phenyl]-1,1-dimethylurea is CN(C)C(=O)Nc1ccccc1N1CC(NC2CCN(Cc3ccc(Cl)cc3)CC2)[C@H](O)C1.
What is the InChIKey of 3-[2-[(4R)-3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-4-hydroxypyrrolidin-1-yl]phenyl]-1,1-dimethylurea?
The InChIKey is QBJPYBPPYXLGFR-SYIFMXBLSA-N. The full InChI is InChI=1S/C25H34ClN5O2/c1-29(2)25(33)28-21-5-3-4-6-23(21)31-16-22(24(32)17-31)27-20-11-13-30(14-12-20)15-18-7-9-19(26)10-8-18/h3-10,20,22,24,27,32H,11-17H2,1-2H3,(H,28,33)/t22?,24-/m1/s1.
What are the key properties of 3-[2-[(4R)-3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-4-hydroxypyrrolidin-1-yl]phenyl]-1,1-dimethylurea?
3-[2-[(4R)-3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-4-hydroxypyrrolidin-1-yl]phenyl]-1,1-dimethylurea has a molecular weight of 472.03 g/mol, XLogP of 3.24, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(4R)-3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-4-hydroxypyrrolidin-1-yl]phenyl]-1,1-dimethylurea is sourced from PubChem (CID 25096042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).