[(Z)-3-[1-[(3S)-3-(cyclobutanecarbonylamino)-3-(3-fluorophenyl)propyl]piperidin-4-yl]-4-iminohex-2-en-2-yl]-ethylazanium

C27H42FN4O+ — CID 142233380

IUPAC[(Z)-3-[1-[(3S)-3-(cyclobutanecarbonylamino)-3-(3-fluorophenyl)propyl]piperidin-4-yl]-4-iminohex-2-en-2-yl]-ethylazanium
SMILES[H]/N=C(CC)/C(=C(/C)[NH2+]CC)C1CCN(CC[C@H](NC(=O)C2CCC2)c2cccc(F)c2)CC1
InChIInChI=1S/C27H41FN4O/c1-4-24(29)26(19(3)30-5-2)20-12-15-32(16-13-20)17-14-25(22-10-7-11-23(28)18-22)31-27(33)21-8-6-9-21/h7,10-11,18,20-21,25,29-30H,4-6,8-9,12-17H2,1-3H3,(H,31,33)/p+1/b26-19-,29-24+/t25-/m0/s1
InChIKeyPJKZVKBGYUVUMO-FDGVSRRISA-O
MW457.66 g/mol
LogP4.17
Rot. Bonds11

About [(Z)-3-[1-[(3S)-3-(cyclobutanecarbonylamino)-3-(3-fluorophenyl)propyl]piperidin-4-yl]-4-iminohex-2-en-2-yl]-ethylazanium

[(Z)-3-[1-[(3S)-3-(cyclobutanecarbonylamino)-3-(3-fluorophenyl)propyl]piperidin-4-yl]-4-iminohex-2-en-2-yl]-ethylazanium (PubChem CID 142233380) has the molecular formula C27H42FN4O+ and a molecular weight of 457.66 g/mol. Its IUPAC name is [(Z)-3-[1-[(3S)-3-(cyclobutanecarbonylamino)-3-(3-fluorophenyl)propyl]piperidin-4-yl]-4-iminohex-2-en-2-yl]-ethylazanium.

Molecular Properties

Compound Name[(Z)-3-[1-[(3S)-3-(cyclobutanecarbonylamino)-3-(3-fluorophenyl)propyl]piperidin-4-yl]-4-iminohex-2-en-2-yl]-ethylazanium
PubChem CID142233380
Molecular FormulaC27H42FN4O+
Molecular Weight457.66 g/mol
Exact Mass457.33
IUPAC Name[(Z)-3-[1-[(3S)-3-(cyclobutanecarbonylamino)-3-(3-fluorophenyl)propyl]piperidin-4-yl]-4-iminohex-2-en-2-yl]-ethylazanium
SMILES[H]/N=C(CC)/C(=C(/C)[NH2+]CC)C1CCN(CC[C@H](NC(=O)C2CCC2)c2cccc(F)c2)CC1
InChIInChI=1S/C27H41FN4O/c1-4-24(29)26(19(3)30-5-2)20-12-15-32(16-13-20)17-14-25(22-10-7-11-23(28)18-22)31-27(33)21-8-6-9-21/h7,10-11,18,20-21,25,29-30H,4-6,8-9,12-17H2,1-3H3,(H,31,33)/p+1/b26-19-,29-24+/t25-/m0/s1
InChIKeyPJKZVKBGYUVUMO-FDGVSRRISA-O
XLogP4.17
TPSA72.80 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.66
LogP ≤ 54.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(Z)-3-[1-[(3S)-3-(cyclobutanecarbonylamino)-3-(3-fluorophenyl)propyl]piperidin-4-yl]-4-iminohex-2-en-2-yl]-ethylazanium?
The IUPAC name of [(Z)-3-[1-[(3S)-3-(cyclobutanecarbonylamino)-3-(3-fluorophenyl)propyl]piperidin-4-yl]-4-iminohex-2-en-2-yl]-ethylazanium (CID 142233380) is [(Z)-3-[1-[(3S)-3-(cyclobutanecarbonylamino)-3-(3-fluorophenyl)propyl]piperidin-4-yl]-4-iminohex-2-en-2-yl]-ethylazanium.
What is the SMILES notation for [(Z)-3-[1-[(3S)-3-(cyclobutanecarbonylamino)-3-(3-fluorophenyl)propyl]piperidin-4-yl]-4-iminohex-2-en-2-yl]-ethylazanium?
The canonical SMILES for [(Z)-3-[1-[(3S)-3-(cyclobutanecarbonylamino)-3-(3-fluorophenyl)propyl]piperidin-4-yl]-4-iminohex-2-en-2-yl]-ethylazanium is [H]/N=C(CC)/C(=C(/C)[NH2+]CC)C1CCN(CC[C@H](NC(=O)C2CCC2)c2cccc(F)c2)CC1.
What is the InChIKey of [(Z)-3-[1-[(3S)-3-(cyclobutanecarbonylamino)-3-(3-fluorophenyl)propyl]piperidin-4-yl]-4-iminohex-2-en-2-yl]-ethylazanium?
The InChIKey is PJKZVKBGYUVUMO-FDGVSRRISA-O. The full InChI is InChI=1S/C27H41FN4O/c1-4-24(29)26(19(3)30-5-2)20-12-15-32(16-13-20)17-14-25(22-10-7-11-23(28)18-22)31-27(33)21-8-6-9-21/h7,10-11,18,20-21,25,29-30H,4-6,8-9,12-17H2,1-3H3,(H,31,33)/p+1/b26-19-,29-24+/t25-/m0/s1.
What are the key properties of [(Z)-3-[1-[(3S)-3-(cyclobutanecarbonylamino)-3-(3-fluorophenyl)propyl]piperidin-4-yl]-4-iminohex-2-en-2-yl]-ethylazanium?
[(Z)-3-[1-[(3S)-3-(cyclobutanecarbonylamino)-3-(3-fluorophenyl)propyl]piperidin-4-yl]-4-iminohex-2-en-2-yl]-ethylazanium has a molecular weight of 457.66 g/mol, XLogP of 4.17, 11 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-3-[1-[(3S)-3-(cyclobutanecarbonylamino)-3-(3-fluorophenyl)propyl]piperidin-4-yl]-4-iminohex-2-en-2-yl]-ethylazanium is sourced from PubChem (CID 142233380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).