N-[2-fluoro-3-[(5Z)-6-[4-(3-fluoro-1-methylpiperidin-4-yl)oxyphenyl]imino-5-[(methylideneamino)methylidene]cyclohexa-1,3-dien-1-yl]phenyl]prop-2-enamide

C29H28F2N4O2 — CID 139311011

IUPACN-[2-fluoro-3-[(5Z)-6-[4-(3-fluoro-1-methylpiperidin-4-yl)oxyphenyl]imino-5-[(methylideneamino)methylidene]cyclohexa-1,3-dien-1-yl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(C2=CC=CC(=C/N=C)/C2=N\c2ccc(OC3CCN(C)CC3F)cc2)c1F
InChIInChI=1S/C29H28F2N4O2/c1-4-27(36)34-25-10-6-8-22(28(25)31)23-9-5-7-19(17-32-2)29(23)33-20-11-13-21(14-12-20)37-26-15-16-35(3)18-24(26)30/h4-14,17,24,26H,1-2,15-16,18H2,3H3,(H,34,36)/b19-17-,33-29+
InChIKeyFJSDOUKJJJTRAQ-OZSIGYNYSA-N
MW502.57 g/mol
LogP5.68
Rot. Bonds7

About N-[2-fluoro-3-[(5Z)-6-[4-(3-fluoro-1-methylpiperidin-4-yl)oxyphenyl]imino-5-[(methylideneamino)methylidene]cyclohexa-1,3-dien-1-yl]phenyl]prop-2-enamide

N-[2-fluoro-3-[(5Z)-6-[4-(3-fluoro-1-methylpiperidin-4-yl)oxyphenyl]imino-5-[(methylideneamino)methylidene]cyclohexa-1,3-dien-1-yl]phenyl]prop-2-enamide (PubChem CID 139311011) has the molecular formula C29H28F2N4O2 and a molecular weight of 502.57 g/mol. Its IUPAC name is N-[2-fluoro-3-[(5Z)-6-[4-(3-fluoro-1-methylpiperidin-4-yl)oxyphenyl]imino-5-[(methylideneamino)methylidene]cyclohexa-1,3-dien-1-yl]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[2-fluoro-3-[(5Z)-6-[4-(3-fluoro-1-methylpiperidin-4-yl)oxyphenyl]imino-5-[(methylideneamino)methylidene]cyclohexa-1,3-dien-1-yl]phenyl]prop-2-enamide
PubChem CID139311011
Molecular FormulaC29H28F2N4O2
Molecular Weight502.57 g/mol
Exact Mass502.22
IUPAC NameN-[2-fluoro-3-[(5Z)-6-[4-(3-fluoro-1-methylpiperidin-4-yl)oxyphenyl]imino-5-[(methylideneamino)methylidene]cyclohexa-1,3-dien-1-yl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(C2=CC=CC(=C/N=C)/C2=N\c2ccc(OC3CCN(C)CC3F)cc2)c1F
InChIInChI=1S/C29H28F2N4O2/c1-4-27(36)34-25-10-6-8-22(28(25)31)23-9-5-7-19(17-32-2)29(23)33-20-11-13-21(14-12-20)37-26-15-16-35(3)18-24(26)30/h4-14,17,24,26H,1-2,15-16,18H2,3H3,(H,34,36)/b19-17-,33-29+
InChIKeyFJSDOUKJJJTRAQ-OZSIGYNYSA-N
XLogP5.68
TPSA66.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.57
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-fluoro-3-[(5Z)-6-[4-(3-fluoro-1-methylpiperidin-4-yl)oxyphenyl]imino-5-[(methylideneamino)methylidene]cyclohexa-1,3-dien-1-yl]phenyl]prop-2-enamide?
The IUPAC name of N-[2-fluoro-3-[(5Z)-6-[4-(3-fluoro-1-methylpiperidin-4-yl)oxyphenyl]imino-5-[(methylideneamino)methylidene]cyclohexa-1,3-dien-1-yl]phenyl]prop-2-enamide (CID 139311011) is N-[2-fluoro-3-[(5Z)-6-[4-(3-fluoro-1-methylpiperidin-4-yl)oxyphenyl]imino-5-[(methylideneamino)methylidene]cyclohexa-1,3-dien-1-yl]phenyl]prop-2-enamide.
What is the SMILES notation for N-[2-fluoro-3-[(5Z)-6-[4-(3-fluoro-1-methylpiperidin-4-yl)oxyphenyl]imino-5-[(methylideneamino)methylidene]cyclohexa-1,3-dien-1-yl]phenyl]prop-2-enamide?
The canonical SMILES for N-[2-fluoro-3-[(5Z)-6-[4-(3-fluoro-1-methylpiperidin-4-yl)oxyphenyl]imino-5-[(methylideneamino)methylidene]cyclohexa-1,3-dien-1-yl]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(C2=CC=CC(=C/N=C)/C2=N\c2ccc(OC3CCN(C)CC3F)cc2)c1F.
What is the InChIKey of N-[2-fluoro-3-[(5Z)-6-[4-(3-fluoro-1-methylpiperidin-4-yl)oxyphenyl]imino-5-[(methylideneamino)methylidene]cyclohexa-1,3-dien-1-yl]phenyl]prop-2-enamide?
The InChIKey is FJSDOUKJJJTRAQ-OZSIGYNYSA-N. The full InChI is InChI=1S/C29H28F2N4O2/c1-4-27(36)34-25-10-6-8-22(28(25)31)23-9-5-7-19(17-32-2)29(23)33-20-11-13-21(14-12-20)37-26-15-16-35(3)18-24(26)30/h4-14,17,24,26H,1-2,15-16,18H2,3H3,(H,34,36)/b19-17-,33-29+.
What are the key properties of N-[2-fluoro-3-[(5Z)-6-[4-(3-fluoro-1-methylpiperidin-4-yl)oxyphenyl]imino-5-[(methylideneamino)methylidene]cyclohexa-1,3-dien-1-yl]phenyl]prop-2-enamide?
N-[2-fluoro-3-[(5Z)-6-[4-(3-fluoro-1-methylpiperidin-4-yl)oxyphenyl]imino-5-[(methylideneamino)methylidene]cyclohexa-1,3-dien-1-yl]phenyl]prop-2-enamide has a molecular weight of 502.57 g/mol, XLogP of 5.68, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-fluoro-3-[(5Z)-6-[4-(3-fluoro-1-methylpiperidin-4-yl)oxyphenyl]imino-5-[(methylideneamino)methylidene]cyclohexa-1,3-dien-1-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 139311011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).