(3R,4R,5R)-3-[(3-fluorophenyl)carbamoylamino]-4,5-dihydroxy-N-[(3S)-2-oxopiperidin-3-yl]cyclohexene-1-carboxamide

C19H23FN4O5 — CID 11866338

IUPAC(3R,4R,5R)-3-[(3-fluorophenyl)carbamoylamino]-4,5-dihydroxy-N-[(3S)-2-oxopiperidin-3-yl]cyclohexene-1-carboxamide
SMILESO=C(Nc1cccc(F)c1)N[C@@H]1C=C(C(=O)N[C@H]2CCCNC2=O)C[C@@H](O)[C@@H]1O
InChIInChI=1S/C19H23FN4O5/c20-11-3-1-4-12(9-11)22-19(29)24-14-7-10(8-15(25)16(14)26)17(27)23-13-5-2-6-21-18(13)28/h1,3-4,7,9,13-16,25-26H,2,5-6,8H2,(H,21,28)(H,23,27)(H2,22,24,29)/t13-,14+,15+,16+/m0/s1
InChIKeyAGNKHULDAXSKJO-ZJIFWQFVSA-N
MW406.41 g/mol
LogP-0.24
Rot. Bonds4

About (3R,4R,5R)-3-[(3-fluorophenyl)carbamoylamino]-4,5-dihydroxy-N-[(3S)-2-oxopiperidin-3-yl]cyclohexene-1-carboxamide

(3R,4R,5R)-3-[(3-fluorophenyl)carbamoylamino]-4,5-dihydroxy-N-[(3S)-2-oxopiperidin-3-yl]cyclohexene-1-carboxamide (PubChem CID 11866338) has the molecular formula C19H23FN4O5 and a molecular weight of 406.41 g/mol. Its IUPAC name is (3R,4R,5R)-3-[(3-fluorophenyl)carbamoylamino]-4,5-dihydroxy-N-[(3S)-2-oxopiperidin-3-yl]cyclohexene-1-carboxamide.

Molecular Properties

Compound Name(3R,4R,5R)-3-[(3-fluorophenyl)carbamoylamino]-4,5-dihydroxy-N-[(3S)-2-oxopiperidin-3-yl]cyclohexene-1-carboxamide
PubChem CID11866338
Molecular FormulaC19H23FN4O5
Molecular Weight406.41 g/mol
Exact Mass406.17
IUPAC Name(3R,4R,5R)-3-[(3-fluorophenyl)carbamoylamino]-4,5-dihydroxy-N-[(3S)-2-oxopiperidin-3-yl]cyclohexene-1-carboxamide
SMILESO=C(Nc1cccc(F)c1)N[C@@H]1C=C(C(=O)N[C@H]2CCCNC2=O)C[C@@H](O)[C@@H]1O
InChIInChI=1S/C19H23FN4O5/c20-11-3-1-4-12(9-11)22-19(29)24-14-7-10(8-15(25)16(14)26)17(27)23-13-5-2-6-21-18(13)28/h1,3-4,7,9,13-16,25-26H,2,5-6,8H2,(H,21,28)(H,23,27)(H2,22,24,29)/t13-,14+,15+,16+/m0/s1
InChIKeyAGNKHULDAXSKJO-ZJIFWQFVSA-N
XLogP-0.24
TPSA139.79 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.41
LogP ≤ 5-0.24
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R,4R,5R)-3-[(3-fluorophenyl)carbamoylamino]-4,5-dihydroxy-N-[(3S)-2-oxopiperidin-3-yl]cyclohexene-1-carboxamide?
The IUPAC name of (3R,4R,5R)-3-[(3-fluorophenyl)carbamoylamino]-4,5-dihydroxy-N-[(3S)-2-oxopiperidin-3-yl]cyclohexene-1-carboxamide (CID 11866338) is (3R,4R,5R)-3-[(3-fluorophenyl)carbamoylamino]-4,5-dihydroxy-N-[(3S)-2-oxopiperidin-3-yl]cyclohexene-1-carboxamide.
What is the SMILES notation for (3R,4R,5R)-3-[(3-fluorophenyl)carbamoylamino]-4,5-dihydroxy-N-[(3S)-2-oxopiperidin-3-yl]cyclohexene-1-carboxamide?
The canonical SMILES for (3R,4R,5R)-3-[(3-fluorophenyl)carbamoylamino]-4,5-dihydroxy-N-[(3S)-2-oxopiperidin-3-yl]cyclohexene-1-carboxamide is O=C(Nc1cccc(F)c1)N[C@@H]1C=C(C(=O)N[C@H]2CCCNC2=O)C[C@@H](O)[C@@H]1O.
What is the InChIKey of (3R,4R,5R)-3-[(3-fluorophenyl)carbamoylamino]-4,5-dihydroxy-N-[(3S)-2-oxopiperidin-3-yl]cyclohexene-1-carboxamide?
The InChIKey is AGNKHULDAXSKJO-ZJIFWQFVSA-N. The full InChI is InChI=1S/C19H23FN4O5/c20-11-3-1-4-12(9-11)22-19(29)24-14-7-10(8-15(25)16(14)26)17(27)23-13-5-2-6-21-18(13)28/h1,3-4,7,9,13-16,25-26H,2,5-6,8H2,(H,21,28)(H,23,27)(H2,22,24,29)/t13-,14+,15+,16+/m0/s1.
What are the key properties of (3R,4R,5R)-3-[(3-fluorophenyl)carbamoylamino]-4,5-dihydroxy-N-[(3S)-2-oxopiperidin-3-yl]cyclohexene-1-carboxamide?
(3R,4R,5R)-3-[(3-fluorophenyl)carbamoylamino]-4,5-dihydroxy-N-[(3S)-2-oxopiperidin-3-yl]cyclohexene-1-carboxamide has a molecular weight of 406.41 g/mol, XLogP of -0.24, 4 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,5R)-3-[(3-fluorophenyl)carbamoylamino]-4,5-dihydroxy-N-[(3S)-2-oxopiperidin-3-yl]cyclohexene-1-carboxamide is sourced from PubChem (CID 11866338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).