(3R)-3-[(4-chloro-5-ethyl-2-fluorophenyl)methylcarbamoyl-cyclopropylamino]-N-methoxypiperidine-1-carboxamide

C20H28ClFN4O3 — CID 165119771

IUPAC(3R)-3-[(4-chloro-5-ethyl-2-fluorophenyl)methylcarbamoyl-cyclopropylamino]-N-methoxypiperidine-1-carboxamide
SMILESCCc1cc(CNC(=O)N(C2CC2)[C@@H]2CCCN(C(=O)NOC)C2)c(F)cc1Cl
InChIInChI=1S/C20H28ClFN4O3/c1-3-13-9-14(18(22)10-17(13)21)11-23-19(27)26(15-6-7-15)16-5-4-8-25(12-16)20(28)24-29-2/h9-10,15-16H,3-8,11-12H2,1-2H3,(H,23,27)(H,24,28)/t16-/m1/s1
InChIKeyFRSXINQEZLZZPO-MRXNPFEDSA-N
MW426.92 g/mol
LogP3.45
Rot. Bonds6

About (3R)-3-[(4-chloro-5-ethyl-2-fluorophenyl)methylcarbamoyl-cyclopropylamino]-N-methoxypiperidine-1-carboxamide

(3R)-3-[(4-chloro-5-ethyl-2-fluorophenyl)methylcarbamoyl-cyclopropylamino]-N-methoxypiperidine-1-carboxamide (PubChem CID 165119771) has the molecular formula C20H28ClFN4O3 and a molecular weight of 426.92 g/mol. Its IUPAC name is (3R)-3-[(4-chloro-5-ethyl-2-fluorophenyl)methylcarbamoyl-cyclopropylamino]-N-methoxypiperidine-1-carboxamide.

Molecular Properties

Compound Name(3R)-3-[(4-chloro-5-ethyl-2-fluorophenyl)methylcarbamoyl-cyclopropylamino]-N-methoxypiperidine-1-carboxamide
PubChem CID165119771
Molecular FormulaC20H28ClFN4O3
Molecular Weight426.92 g/mol
Exact Mass426.18
IUPAC Name(3R)-3-[(4-chloro-5-ethyl-2-fluorophenyl)methylcarbamoyl-cyclopropylamino]-N-methoxypiperidine-1-carboxamide
SMILESCCc1cc(CNC(=O)N(C2CC2)[C@@H]2CCCN(C(=O)NOC)C2)c(F)cc1Cl
InChIInChI=1S/C20H28ClFN4O3/c1-3-13-9-14(18(22)10-17(13)21)11-23-19(27)26(15-6-7-15)16-5-4-8-25(12-16)20(28)24-29-2/h9-10,15-16H,3-8,11-12H2,1-2H3,(H,23,27)(H,24,28)/t16-/m1/s1
InChIKeyFRSXINQEZLZZPO-MRXNPFEDSA-N
XLogP3.45
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.92
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', '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)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
(3R)-3-[carbamoyl(cyclopropyl)amino]-N-[(4-ethyl-2-fluorophenyl)methyl]piperidine-1-carboxamide
CID 170731630
(3R)-3-[(5-chloro-6-fluoro-1H-indol-2-yl)methylcarbamoyl-cyclopropylamino]-N-methylpiperidine-1-carboxamide
CID 176708435
(3R)-3-[cyclopropyl-[[2-fluoro-4-(trifluoromethoxy)phenyl]methylcarbamoyl]amino]-N-(2-hydroxyethyl)piperidine-1-carboxamide
CID 165120152
3-[(4-bromo-2-fluorophenyl)methyl]-1-cyclopropyl-1-[(3R)-1-(3-hydroxypropanoyl)piperidin-3-yl]urea
CID 165119648
(3R)-N-[(4-bromo-2-fluorophenyl)methyl]-3-[carbamoyl(cyclopropyl)amino]piperidine-1-carboxamide
CID 170731589
methyl (3R)-3-[(5-chloro-1,2-benzoxazol-3-yl)methylcarbamoyl-cyclopropylamino]piperidine-1-carboxylate
CID 176708245
1-[(3R)-1-acetylpiperidin-3-yl]-3-[(5-chloro-1,2-benzoxazol-3-yl)methyl]-1-cyclopropylurea
CID 176708322
methyl 3-[(4-chloro-2-fluorophenyl)methylcarbamoyl-cyclopropylamino]-5-(hydroxymethyl)piperidine-1-carboxylate
CID 171091996
3-[(5-chloro-1,2-benzoxazol-3-yl)methyl]-1-cyclopropyl-1-(1-propanoylpiperidin-3-yl)urea
CID 176708213

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[(4-chloro-5-ethyl-2-fluorophenyl)methylcarbamoyl-cyclopropylamino]-N-methoxypiperidine-1-carboxamide?
The IUPAC name of (3R)-3-[(4-chloro-5-ethyl-2-fluorophenyl)methylcarbamoyl-cyclopropylamino]-N-methoxypiperidine-1-carboxamide (CID 165119771) is (3R)-3-[(4-chloro-5-ethyl-2-fluorophenyl)methylcarbamoyl-cyclopropylamino]-N-methoxypiperidine-1-carboxamide.
What is the SMILES notation for (3R)-3-[(4-chloro-5-ethyl-2-fluorophenyl)methylcarbamoyl-cyclopropylamino]-N-methoxypiperidine-1-carboxamide?
The canonical SMILES for (3R)-3-[(4-chloro-5-ethyl-2-fluorophenyl)methylcarbamoyl-cyclopropylamino]-N-methoxypiperidine-1-carboxamide is CCc1cc(CNC(=O)N(C2CC2)[C@@H]2CCCN(C(=O)NOC)C2)c(F)cc1Cl.
What is the InChIKey of (3R)-3-[(4-chloro-5-ethyl-2-fluorophenyl)methylcarbamoyl-cyclopropylamino]-N-methoxypiperidine-1-carboxamide?
The InChIKey is FRSXINQEZLZZPO-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H28ClFN4O3/c1-3-13-9-14(18(22)10-17(13)21)11-23-19(27)26(15-6-7-15)16-5-4-8-25(12-16)20(28)24-29-2/h9-10,15-16H,3-8,11-12H2,1-2H3,(H,23,27)(H,24,28)/t16-/m1/s1.
What are the key properties of (3R)-3-[(4-chloro-5-ethyl-2-fluorophenyl)methylcarbamoyl-cyclopropylamino]-N-methoxypiperidine-1-carboxamide?
(3R)-3-[(4-chloro-5-ethyl-2-fluorophenyl)methylcarbamoyl-cyclopropylamino]-N-methoxypiperidine-1-carboxamide has a molecular weight of 426.92 g/mol, XLogP of 3.45, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[(4-chloro-5-ethyl-2-fluorophenyl)methylcarbamoyl-cyclopropylamino]-N-methoxypiperidine-1-carboxamide is sourced from PubChem (CID 165119771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).