4-[5-[(2-ethoxybenzoyl)amino]-2-pyridinyl]-N-[2-(2-fluorophenyl)ethyl]piperazine-1-carboxamide

C27H30FN5O3 — CID 91634448

IUPAC4-[5-[(2-ethoxybenzoyl)amino]-2-pyridinyl]-N-[2-(2-fluorophenyl)ethyl]piperazine-1-carboxamide
SMILESCCOc1ccccc1C(=O)Nc1ccc(N2CCN(C(=O)NCCc3ccccc3F)CC2)nc1
InChIInChI=1S/C27H30FN5O3/c1-2-36-24-10-6-4-8-22(24)26(34)31-21-11-12-25(30-19-21)32-15-17-33(18-16-32)27(35)29-14-13-20-7-3-5-9-23(20)28/h3-12,19H,2,13-18H2,1H3,(H,29,35)(H,31,34)
InChIKeyWSLJNRIKIAKUEY-UHFFFAOYSA-N
MW491.57 g/mol
LogP3.95
Rot. Bonds8

About 4-[5-[(2-ethoxybenzoyl)amino]-2-pyridinyl]-N-[2-(2-fluorophenyl)ethyl]piperazine-1-carboxamide

4-[5-[(2-ethoxybenzoyl)amino]-2-pyridinyl]-N-[2-(2-fluorophenyl)ethyl]piperazine-1-carboxamide (PubChem CID 91634448) has the molecular formula C27H30FN5O3 and a molecular weight of 491.57 g/mol. Its IUPAC name is 4-[5-[(2-ethoxybenzoyl)amino]-2-pyridinyl]-N-[2-(2-fluorophenyl)ethyl]piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[5-[(2-ethoxybenzoyl)amino]-2-pyridinyl]-N-[2-(2-fluorophenyl)ethyl]piperazine-1-carboxamide
PubChem CID91634448
Molecular FormulaC27H30FN5O3
Molecular Weight491.57 g/mol
Exact Mass491.23
IUPAC Name4-[5-[(2-ethoxybenzoyl)amino]-2-pyridinyl]-N-[2-(2-fluorophenyl)ethyl]piperazine-1-carboxamide
SMILESCCOc1ccccc1C(=O)Nc1ccc(N2CCN(C(=O)NCCc3ccccc3F)CC2)nc1
InChIInChI=1S/C27H30FN5O3/c1-2-36-24-10-6-4-8-22(24)26(34)31-21-11-12-25(30-19-21)32-15-17-33(18-16-32)27(35)29-14-13-20-7-3-5-9-23(20)28/h3-12,19H,2,13-18H2,1H3,(H,29,35)(H,31,34)
InChIKeyWSLJNRIKIAKUEY-UHFFFAOYSA-N
XLogP3.95
TPSA86.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.57
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[(2-ethoxybenzoyl)amino]-2-pyridinyl]-N-[2-(2-fluorophenyl)ethyl]piperazine-1-carboxamide?
The IUPAC name of 4-[5-[(2-ethoxybenzoyl)amino]-2-pyridinyl]-N-[2-(2-fluorophenyl)ethyl]piperazine-1-carboxamide (CID 91634448) is 4-[5-[(2-ethoxybenzoyl)amino]-2-pyridinyl]-N-[2-(2-fluorophenyl)ethyl]piperazine-1-carboxamide.
What is the SMILES notation for 4-[5-[(2-ethoxybenzoyl)amino]-2-pyridinyl]-N-[2-(2-fluorophenyl)ethyl]piperazine-1-carboxamide?
The canonical SMILES for 4-[5-[(2-ethoxybenzoyl)amino]-2-pyridinyl]-N-[2-(2-fluorophenyl)ethyl]piperazine-1-carboxamide is CCOc1ccccc1C(=O)Nc1ccc(N2CCN(C(=O)NCCc3ccccc3F)CC2)nc1.
What is the InChIKey of 4-[5-[(2-ethoxybenzoyl)amino]-2-pyridinyl]-N-[2-(2-fluorophenyl)ethyl]piperazine-1-carboxamide?
The InChIKey is WSLJNRIKIAKUEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FN5O3/c1-2-36-24-10-6-4-8-22(24)26(34)31-21-11-12-25(30-19-21)32-15-17-33(18-16-32)27(35)29-14-13-20-7-3-5-9-23(20)28/h3-12,19H,2,13-18H2,1H3,(H,29,35)(H,31,34).
What are the key properties of 4-[5-[(2-ethoxybenzoyl)amino]-2-pyridinyl]-N-[2-(2-fluorophenyl)ethyl]piperazine-1-carboxamide?
4-[5-[(2-ethoxybenzoyl)amino]-2-pyridinyl]-N-[2-(2-fluorophenyl)ethyl]piperazine-1-carboxamide has a molecular weight of 491.57 g/mol, XLogP of 3.95, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(2-ethoxybenzoyl)amino]-2-pyridinyl]-N-[2-(2-fluorophenyl)ethyl]piperazine-1-carboxamide is sourced from PubChem (CID 91634448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).