butyl 3-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]carbamoyl]piperidine-1-carboxylate

C28H31ClFN5O3 — CID 67043980

IUPACbutyl 3-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]carbamoyl]piperidine-1-carboxylate
SMILESCCCCOC(=O)N1CCCC(C(=O)Nc2cc(-c3cccc(NCc4cccc(F)c4)n3)c(Cl)cn2)C1
InChIInChI=1S/C28H31ClFN5O3/c1-2-3-13-38-28(37)35-12-6-8-20(18-35)27(36)34-26-15-22(23(29)17-32-26)24-10-5-11-25(33-24)31-16-19-7-4-9-21(30)14-19/h4-5,7,9-11,14-15,17,20H,2-3,6,8,12-13,16,18H2,1H3,(H,31,33)(H,32,34,36)
InChIKeyYXPFIXFEQVMWLT-UHFFFAOYSA-N
MW540.04 g/mol
LogP6.14
Rot. Bonds9

About butyl 3-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]carbamoyl]piperidine-1-carboxylate

butyl 3-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]carbamoyl]piperidine-1-carboxylate (PubChem CID 67043980) has the molecular formula C28H31ClFN5O3 and a molecular weight of 540.04 g/mol. Its IUPAC name is butyl 3-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]carbamoyl]piperidine-1-carboxylate.

Molecular Properties

Compound Namebutyl 3-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]carbamoyl]piperidine-1-carboxylate
PubChem CID67043980
Molecular FormulaC28H31ClFN5O3
Molecular Weight540.04 g/mol
Exact Mass539.21
IUPAC Namebutyl 3-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]carbamoyl]piperidine-1-carboxylate
SMILESCCCCOC(=O)N1CCCC(C(=O)Nc2cc(-c3cccc(NCc4cccc(F)c4)n3)c(Cl)cn2)C1
InChIInChI=1S/C28H31ClFN5O3/c1-2-3-13-38-28(37)35-12-6-8-20(18-35)27(36)34-26-15-22(23(29)17-32-26)24-10-5-11-25(33-24)31-16-19-7-4-9-21(30)14-19/h4-5,7,9-11,14-15,17,20H,2-3,6,8,12-13,16,18H2,1H3,(H,31,33)(H,32,34,36)
InChIKeyYXPFIXFEQVMWLT-UHFFFAOYSA-N
XLogP6.14
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.04
LogP ≤ 56.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of butyl 3-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]carbamoyl]piperidine-1-carboxylate?
The IUPAC name of butyl 3-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]carbamoyl]piperidine-1-carboxylate (CID 67043980) is butyl 3-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]carbamoyl]piperidine-1-carboxylate.
What is the SMILES notation for butyl 3-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]carbamoyl]piperidine-1-carboxylate?
The canonical SMILES for butyl 3-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]carbamoyl]piperidine-1-carboxylate is CCCCOC(=O)N1CCCC(C(=O)Nc2cc(-c3cccc(NCc4cccc(F)c4)n3)c(Cl)cn2)C1.
What is the InChIKey of butyl 3-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]carbamoyl]piperidine-1-carboxylate?
The InChIKey is YXPFIXFEQVMWLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31ClFN5O3/c1-2-3-13-38-28(37)35-12-6-8-20(18-35)27(36)34-26-15-22(23(29)17-32-26)24-10-5-11-25(33-24)31-16-19-7-4-9-21(30)14-19/h4-5,7,9-11,14-15,17,20H,2-3,6,8,12-13,16,18H2,1H3,(H,31,33)(H,32,34,36).
What are the key properties of butyl 3-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]carbamoyl]piperidine-1-carboxylate?
butyl 3-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]carbamoyl]piperidine-1-carboxylate has a molecular weight of 540.04 g/mol, XLogP of 6.14, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]carbamoyl]piperidine-1-carboxylate is sourced from PubChem (CID 67043980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).