N-ethyl-4-[(1S)-1-[(4-fluorobenzoyl)amino]-2-(furan-2-ylmethylamino)-2-oxoethyl]piperidine-1-carboxamide

C22H27FN4O4 — CID 93178844

IUPACN-ethyl-4-[(1S)-1-[(4-fluorobenzoyl)amino]-2-(furan-2-ylmethylamino)-2-oxoethyl]piperidine-1-carboxamide
SMILESCCNC(=O)N1CCC([C@H](NC(=O)c2ccc(F)cc2)C(=O)NCc2ccco2)CC1
InChIInChI=1S/C22H27FN4O4/c1-2-24-22(30)27-11-9-15(10-12-27)19(21(29)25-14-18-4-3-13-31-18)26-20(28)16-5-7-17(23)8-6-16/h3-8,13,15,19H,2,9-12,14H2,1H3,(H,24,30)(H,25,29)(H,26,28)/t19-/m0/s1
InChIKeyNRFVOJCFWKVJHV-IBGZPJMESA-N
MW430.48 g/mol
LogP2.28
Rot. Bonds7

About N-ethyl-4-[(1S)-1-[(4-fluorobenzoyl)amino]-2-(furan-2-ylmethylamino)-2-oxoethyl]piperidine-1-carboxamide

N-ethyl-4-[(1S)-1-[(4-fluorobenzoyl)amino]-2-(furan-2-ylmethylamino)-2-oxoethyl]piperidine-1-carboxamide (PubChem CID 93178844) has the molecular formula C22H27FN4O4 and a molecular weight of 430.48 g/mol. Its IUPAC name is N-ethyl-4-[(1S)-1-[(4-fluorobenzoyl)amino]-2-(furan-2-ylmethylamino)-2-oxoethyl]piperidine-1-carboxamide.

Molecular Properties

Compound NameN-ethyl-4-[(1S)-1-[(4-fluorobenzoyl)amino]-2-(furan-2-ylmethylamino)-2-oxoethyl]piperidine-1-carboxamide
PubChem CID93178844
Molecular FormulaC22H27FN4O4
Molecular Weight430.48 g/mol
Exact Mass430.20
IUPAC NameN-ethyl-4-[(1S)-1-[(4-fluorobenzoyl)amino]-2-(furan-2-ylmethylamino)-2-oxoethyl]piperidine-1-carboxamide
SMILESCCNC(=O)N1CCC([C@H](NC(=O)c2ccc(F)cc2)C(=O)NCc2ccco2)CC1
InChIInChI=1S/C22H27FN4O4/c1-2-24-22(30)27-11-9-15(10-12-27)19(21(29)25-14-18-4-3-13-31-18)26-20(28)16-5-7-17(23)8-6-16/h3-8,13,15,19H,2,9-12,14H2,1H3,(H,24,30)(H,25,29)(H,26,28)/t19-/m0/s1
InChIKeyNRFVOJCFWKVJHV-IBGZPJMESA-N
XLogP2.28
TPSA103.68 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.48
LogP ≤ 52.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-4-[(1S)-1-[(4-fluorobenzoyl)amino]-2-(furan-2-ylmethylamino)-2-oxoethyl]piperidine-1-carboxamide?
The IUPAC name of N-ethyl-4-[(1S)-1-[(4-fluorobenzoyl)amino]-2-(furan-2-ylmethylamino)-2-oxoethyl]piperidine-1-carboxamide (CID 93178844) is N-ethyl-4-[(1S)-1-[(4-fluorobenzoyl)amino]-2-(furan-2-ylmethylamino)-2-oxoethyl]piperidine-1-carboxamide.
What is the SMILES notation for N-ethyl-4-[(1S)-1-[(4-fluorobenzoyl)amino]-2-(furan-2-ylmethylamino)-2-oxoethyl]piperidine-1-carboxamide?
The canonical SMILES for N-ethyl-4-[(1S)-1-[(4-fluorobenzoyl)amino]-2-(furan-2-ylmethylamino)-2-oxoethyl]piperidine-1-carboxamide is CCNC(=O)N1CCC([C@H](NC(=O)c2ccc(F)cc2)C(=O)NCc2ccco2)CC1.
What is the InChIKey of N-ethyl-4-[(1S)-1-[(4-fluorobenzoyl)amino]-2-(furan-2-ylmethylamino)-2-oxoethyl]piperidine-1-carboxamide?
The InChIKey is NRFVOJCFWKVJHV-IBGZPJMESA-N. The full InChI is InChI=1S/C22H27FN4O4/c1-2-24-22(30)27-11-9-15(10-12-27)19(21(29)25-14-18-4-3-13-31-18)26-20(28)16-5-7-17(23)8-6-16/h3-8,13,15,19H,2,9-12,14H2,1H3,(H,24,30)(H,25,29)(H,26,28)/t19-/m0/s1.
What are the key properties of N-ethyl-4-[(1S)-1-[(4-fluorobenzoyl)amino]-2-(furan-2-ylmethylamino)-2-oxoethyl]piperidine-1-carboxamide?
N-ethyl-4-[(1S)-1-[(4-fluorobenzoyl)amino]-2-(furan-2-ylmethylamino)-2-oxoethyl]piperidine-1-carboxamide has a molecular weight of 430.48 g/mol, XLogP of 2.28, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4-[(1S)-1-[(4-fluorobenzoyl)amino]-2-(furan-2-ylmethylamino)-2-oxoethyl]piperidine-1-carboxamide is sourced from PubChem (CID 93178844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).