3-[(4-chloro-2-fluoro-5-methylphenyl)methyl]-1-cyclopropyl-1-[[(3R)-1-(1-methyl-2-oxopyrrolidine-3-carbonyl)piperidin-3-yl]methyl]urea

C24H32ClFN4O3 — CID 174350074

IUPAC3-[(4-chloro-2-fluoro-5-methylphenyl)methyl]-1-cyclopropyl-1-[[(3R)-1-(1-methyl-2-oxopyrrolidine-3-carbonyl)piperidin-3-yl]methyl]urea
SMILESCc1cc(CNC(=O)N(C[C@@H]2CCCN(C(=O)C3CCN(C)C3=O)C2)C2CC2)c(F)cc1Cl
InChIInChI=1S/C24H32ClFN4O3/c1-15-10-17(21(26)11-20(15)25)12-27-24(33)30(18-5-6-18)14-16-4-3-8-29(13-16)23(32)19-7-9-28(2)22(19)31/h10-11,16,18-19H,3-9,12-14H2,1-2H3,(H,27,33)/t16-,19?/m1/s1
InChIKeyVYYUASMRLMDLRU-VTBWFHPJSA-N
MW479.00 g/mol
LogP3.18
Rot. Bonds6

About 3-[(4-chloro-2-fluoro-5-methylphenyl)methyl]-1-cyclopropyl-1-[[(3R)-1-(1-methyl-2-oxopyrrolidine-3-carbonyl)piperidin-3-yl]methyl]urea

3-[(4-chloro-2-fluoro-5-methylphenyl)methyl]-1-cyclopropyl-1-[[(3R)-1-(1-methyl-2-oxopyrrolidine-3-carbonyl)piperidin-3-yl]methyl]urea (PubChem CID 174350074) has the molecular formula C24H32ClFN4O3 and a molecular weight of 479.00 g/mol. Its IUPAC name is 3-[(4-chloro-2-fluoro-5-methylphenyl)methyl]-1-cyclopropyl-1-[[(3R)-1-(1-methyl-2-oxopyrrolidine-3-carbonyl)piperidin-3-yl]methyl]urea.

Molecular Properties

Compound Name3-[(4-chloro-2-fluoro-5-methylphenyl)methyl]-1-cyclopropyl-1-[[(3R)-1-(1-methyl-2-oxopyrrolidine-3-carbonyl)piperidin-3-yl]methyl]urea
PubChem CID174350074
Molecular FormulaC24H32ClFN4O3
Molecular Weight479.00 g/mol
Exact Mass478.21
IUPAC Name3-[(4-chloro-2-fluoro-5-methylphenyl)methyl]-1-cyclopropyl-1-[[(3R)-1-(1-methyl-2-oxopyrrolidine-3-carbonyl)piperidin-3-yl]methyl]urea
SMILESCc1cc(CNC(=O)N(C[C@@H]2CCCN(C(=O)C3CCN(C)C3=O)C2)C2CC2)c(F)cc1Cl
InChIInChI=1S/C24H32ClFN4O3/c1-15-10-17(21(26)11-20(15)25)12-27-24(33)30(18-5-6-18)14-16-4-3-8-29(13-16)23(32)19-7-9-28(2)22(19)31/h10-11,16,18-19H,3-9,12-14H2,1-2H3,(H,27,33)/t16-,19?/m1/s1
InChIKeyVYYUASMRLMDLRU-VTBWFHPJSA-N
XLogP3.18
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.00
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3-[(4-chloro-2-fluoro-5-methylphenyl)methylcarbamoyl-cyclopropylamino]-N-methylpiperidine-1-carboxamide
CID 165119686
3-[(4-chloro-2-fluoro-5-methylphenyl)methyl]-1-methyl-1-[(3R)-1-[(3S)-oxolane-3-carbonyl]piperidin-3-yl]urea
CID 165119588
3-[(4-chloro-2-fluoro-5-methylphenyl)methylcarbamoyl-cyclopropylamino]-N-cyclopropylpiperidine-1-carboxamide
CID 177106134
3-[(4-chloro-2-fluoro-5-methylphenyl)methyl]-1-cyclopropyl-1-[(3R)-1-[2-[(2R)-1,4-dioxan-2-yl]acetyl]piperidin-3-yl]urea
CID 165119777
3-[(4-chloro-2-fluoro-5-methylphenyl)methyl]-1-ethyl-1-[(3R)-1-pyridazin-3-ylpiperidin-3-yl]urea
CID 165119500
(3R)-3-[(4-chloro-5-ethyl-2-fluorophenyl)methylcarbamoyl-cyclopropylamino]-N-methoxypiperidine-1-carboxamide
CID 165119771
1-cyclopropyl-3-[(2-fluoro-5-methylphenyl)methyl]-1-[[1-(6-oxo-1H-pyrimidin-2-yl)piperidin-3-yl]methyl]urea
CID 168958262
3-[3-(2-aminoethyl)piperidine-1-carbonyl]-1-(2,5-dichlorophenyl)pyrrolidin-2-one
CID 154841105
1-[(3R)-1-acetylpiperidin-3-yl]-3-[(4-chloro-3-methylphenyl)methyl]-1-methylurea
CID 165119877
1-(4-chlorophenyl)-3-[3-(hydroxymethyl)piperidine-1-carbonyl]pyrrolidin-2-one
CID 110903002
(3R)-3-(2-amino-2-oxoethyl)-N-(2,5-dichloro-4-methylphenyl)piperidine-1-carboxamide
CID 99581180
N-[(5-chloro-2-fluoro-4-methylphenyl)methyl]hydroxylamine
CID 117281709

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chloro-2-fluoro-5-methylphenyl)methyl]-1-cyclopropyl-1-[[(3R)-1-(1-methyl-2-oxopyrrolidine-3-carbonyl)piperidin-3-yl]methyl]urea?
The IUPAC name of 3-[(4-chloro-2-fluoro-5-methylphenyl)methyl]-1-cyclopropyl-1-[[(3R)-1-(1-methyl-2-oxopyrrolidine-3-carbonyl)piperidin-3-yl]methyl]urea (CID 174350074) is 3-[(4-chloro-2-fluoro-5-methylphenyl)methyl]-1-cyclopropyl-1-[[(3R)-1-(1-methyl-2-oxopyrrolidine-3-carbonyl)piperidin-3-yl]methyl]urea.
What is the SMILES notation for 3-[(4-chloro-2-fluoro-5-methylphenyl)methyl]-1-cyclopropyl-1-[[(3R)-1-(1-methyl-2-oxopyrrolidine-3-carbonyl)piperidin-3-yl]methyl]urea?
The canonical SMILES for 3-[(4-chloro-2-fluoro-5-methylphenyl)methyl]-1-cyclopropyl-1-[[(3R)-1-(1-methyl-2-oxopyrrolidine-3-carbonyl)piperidin-3-yl]methyl]urea is Cc1cc(CNC(=O)N(C[C@@H]2CCCN(C(=O)C3CCN(C)C3=O)C2)C2CC2)c(F)cc1Cl.
What is the InChIKey of 3-[(4-chloro-2-fluoro-5-methylphenyl)methyl]-1-cyclopropyl-1-[[(3R)-1-(1-methyl-2-oxopyrrolidine-3-carbonyl)piperidin-3-yl]methyl]urea?
The InChIKey is VYYUASMRLMDLRU-VTBWFHPJSA-N. The full InChI is InChI=1S/C24H32ClFN4O3/c1-15-10-17(21(26)11-20(15)25)12-27-24(33)30(18-5-6-18)14-16-4-3-8-29(13-16)23(32)19-7-9-28(2)22(19)31/h10-11,16,18-19H,3-9,12-14H2,1-2H3,(H,27,33)/t16-,19?/m1/s1.
What are the key properties of 3-[(4-chloro-2-fluoro-5-methylphenyl)methyl]-1-cyclopropyl-1-[[(3R)-1-(1-methyl-2-oxopyrrolidine-3-carbonyl)piperidin-3-yl]methyl]urea?
3-[(4-chloro-2-fluoro-5-methylphenyl)methyl]-1-cyclopropyl-1-[[(3R)-1-(1-methyl-2-oxopyrrolidine-3-carbonyl)piperidin-3-yl]methyl]urea has a molecular weight of 479.00 g/mol, XLogP of 3.18, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chloro-2-fluoro-5-methylphenyl)methyl]-1-cyclopropyl-1-[[(3R)-1-(1-methyl-2-oxopyrrolidine-3-carbonyl)piperidin-3-yl]methyl]urea is sourced from PubChem (CID 174350074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).