(NE)-N-[[3-[4-(4-aminopiperidin-1-yl)-3-[3-fluoro-5-(trifluoromethyl)phenyl]quinolin-6-yl]-5-fluoro-4-pyridinyl]methylidene]hydroxylamine

C27H22F5N5O — CID 146676577

IUPAC(NE)-N-[[3-[4-(4-aminopiperidin-1-yl)-3-[3-fluoro-5-(trifluoromethyl)phenyl]quinolin-6-yl]-5-fluoro-4-pyridinyl]methylidene]hydroxylamine
SMILESNC1CCN(c2c(-c3cc(F)cc(C(F)(F)F)c3)cnc3ccc(-c4cncc(F)c4/C=N/O)cc23)CC1
InChIInChI=1S/C27H22F5N5O/c28-18-8-16(7-17(10-18)27(30,31)32)22-12-35-25-2-1-15(21-11-34-14-24(29)23(21)13-36-38)9-20(25)26(22)37-5-3-19(33)4-6-37/h1-2,7-14,19,38H,3-6,33H2/b36-13+
InChIKeyXMMZDWVEZHGBFL-FIFHTESVSA-N
MW527.50 g/mol
LogP6.00
Rot. Bonds4

About (NE)-N-[[3-[4-(4-aminopiperidin-1-yl)-3-[3-fluoro-5-(trifluoromethyl)phenyl]quinolin-6-yl]-5-fluoro-4-pyridinyl]methylidene]hydroxylamine

(NE)-N-[[3-[4-(4-aminopiperidin-1-yl)-3-[3-fluoro-5-(trifluoromethyl)phenyl]quinolin-6-yl]-5-fluoro-4-pyridinyl]methylidene]hydroxylamine (PubChem CID 146676577) has the molecular formula C27H22F5N5O and a molecular weight of 527.50 g/mol. Its IUPAC name is (NE)-N-[[3-[4-(4-aminopiperidin-1-yl)-3-[3-fluoro-5-(trifluoromethyl)phenyl]quinolin-6-yl]-5-fluoro-4-pyridinyl]methylidene]hydroxylamine.

Molecular Properties

Compound Name(NE)-N-[[3-[4-(4-aminopiperidin-1-yl)-3-[3-fluoro-5-(trifluoromethyl)phenyl]quinolin-6-yl]-5-fluoro-4-pyridinyl]methylidene]hydroxylamine
PubChem CID146676577
Molecular FormulaC27H22F5N5O
Molecular Weight527.50 g/mol
Exact Mass527.17
IUPAC Name(NE)-N-[[3-[4-(4-aminopiperidin-1-yl)-3-[3-fluoro-5-(trifluoromethyl)phenyl]quinolin-6-yl]-5-fluoro-4-pyridinyl]methylidene]hydroxylamine
SMILESNC1CCN(c2c(-c3cc(F)cc(C(F)(F)F)c3)cnc3ccc(-c4cncc(F)c4/C=N/O)cc23)CC1
InChIInChI=1S/C27H22F5N5O/c28-18-8-16(7-17(10-18)27(30,31)32)22-12-35-25-2-1-15(21-11-34-14-24(29)23(21)13-36-38)9-20(25)26(22)37-5-3-19(33)4-6-37/h1-2,7-14,19,38H,3-6,33H2/b36-13+
InChIKeyXMMZDWVEZHGBFL-FIFHTESVSA-N
XLogP6.00
TPSA87.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.50
LogP ≤ 56.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (NE)-N-[[3-[4-(4-aminopiperidin-1-yl)-3-[3-fluoro-5-(trifluoromethyl)phenyl]quinolin-6-yl]-5-fluoro-4-pyridinyl]methylidene]hydroxylamine?
The IUPAC name of (NE)-N-[[3-[4-(4-aminopiperidin-1-yl)-3-[3-fluoro-5-(trifluoromethyl)phenyl]quinolin-6-yl]-5-fluoro-4-pyridinyl]methylidene]hydroxylamine (CID 146676577) is (NE)-N-[[3-[4-(4-aminopiperidin-1-yl)-3-[3-fluoro-5-(trifluoromethyl)phenyl]quinolin-6-yl]-5-fluoro-4-pyridinyl]methylidene]hydroxylamine.
What is the SMILES notation for (NE)-N-[[3-[4-(4-aminopiperidin-1-yl)-3-[3-fluoro-5-(trifluoromethyl)phenyl]quinolin-6-yl]-5-fluoro-4-pyridinyl]methylidene]hydroxylamine?
The canonical SMILES for (NE)-N-[[3-[4-(4-aminopiperidin-1-yl)-3-[3-fluoro-5-(trifluoromethyl)phenyl]quinolin-6-yl]-5-fluoro-4-pyridinyl]methylidene]hydroxylamine is NC1CCN(c2c(-c3cc(F)cc(C(F)(F)F)c3)cnc3ccc(-c4cncc(F)c4/C=N/O)cc23)CC1.
What is the InChIKey of (NE)-N-[[3-[4-(4-aminopiperidin-1-yl)-3-[3-fluoro-5-(trifluoromethyl)phenyl]quinolin-6-yl]-5-fluoro-4-pyridinyl]methylidene]hydroxylamine?
The InChIKey is XMMZDWVEZHGBFL-FIFHTESVSA-N. The full InChI is InChI=1S/C27H22F5N5O/c28-18-8-16(7-17(10-18)27(30,31)32)22-12-35-25-2-1-15(21-11-34-14-24(29)23(21)13-36-38)9-20(25)26(22)37-5-3-19(33)4-6-37/h1-2,7-14,19,38H,3-6,33H2/b36-13+.
What are the key properties of (NE)-N-[[3-[4-(4-aminopiperidin-1-yl)-3-[3-fluoro-5-(trifluoromethyl)phenyl]quinolin-6-yl]-5-fluoro-4-pyridinyl]methylidene]hydroxylamine?
(NE)-N-[[3-[4-(4-aminopiperidin-1-yl)-3-[3-fluoro-5-(trifluoromethyl)phenyl]quinolin-6-yl]-5-fluoro-4-pyridinyl]methylidene]hydroxylamine has a molecular weight of 527.50 g/mol, XLogP of 6.00, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[[3-[4-(4-aminopiperidin-1-yl)-3-[3-fluoro-5-(trifluoromethyl)phenyl]quinolin-6-yl]-5-fluoro-4-pyridinyl]methylidene]hydroxylamine is sourced from PubChem (CID 146676577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).