3-[(Z)-amino-(3-methyliminomorpholin-2-ylidene)methoxy]-4-chloro-N-[3-(3-hydroxybut-1-ynyl)-5-(trifluoromethyl)phenyl]benzamide

C24H22ClF3N4O4 — CID 142478064

IUPAC3-[(Z)-amino-(3-methyliminomorpholin-2-ylidene)methoxy]-4-chloro-N-[3-(3-hydroxybut-1-ynyl)-5-(trifluoromethyl)phenyl]benzamide
SMILESC/N=C1\NCCO\C1=C(\N)Oc1cc(C(=O)Nc2cc(C#CC(C)O)cc(C(F)(F)F)c2)ccc1Cl
InChIInChI=1S/C24H22ClF3N4O4/c1-13(33)3-4-14-9-16(24(26,27)28)12-17(10-14)32-23(34)15-5-6-18(25)19(11-15)36-21(29)20-22(30-2)31-7-8-35-20/h5-6,9-13,33H,7-8,29H2,1-2H3,(H,30,31)(H,32,34)/b21-20-
InChIKeyLLISLKCEIUJCDT-MRCUWXFGSA-N
MW522.91 g/mol
LogP3.50
Rot. Bonds4

About 3-[(Z)-amino-(3-methyliminomorpholin-2-ylidene)methoxy]-4-chloro-N-[3-(3-hydroxybut-1-ynyl)-5-(trifluoromethyl)phenyl]benzamide

3-[(Z)-amino-(3-methyliminomorpholin-2-ylidene)methoxy]-4-chloro-N-[3-(3-hydroxybut-1-ynyl)-5-(trifluoromethyl)phenyl]benzamide (PubChem CID 142478064) has the molecular formula C24H22ClF3N4O4 and a molecular weight of 522.91 g/mol. Its IUPAC name is 3-[(Z)-amino-(3-methyliminomorpholin-2-ylidene)methoxy]-4-chloro-N-[3-(3-hydroxybut-1-ynyl)-5-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name3-[(Z)-amino-(3-methyliminomorpholin-2-ylidene)methoxy]-4-chloro-N-[3-(3-hydroxybut-1-ynyl)-5-(trifluoromethyl)phenyl]benzamide
PubChem CID142478064
Molecular FormulaC24H22ClF3N4O4
Molecular Weight522.91 g/mol
Exact Mass522.13
IUPAC Name3-[(Z)-amino-(3-methyliminomorpholin-2-ylidene)methoxy]-4-chloro-N-[3-(3-hydroxybut-1-ynyl)-5-(trifluoromethyl)phenyl]benzamide
SMILESC/N=C1\NCCO\C1=C(\N)Oc1cc(C(=O)Nc2cc(C#CC(C)O)cc(C(F)(F)F)c2)ccc1Cl
InChIInChI=1S/C24H22ClF3N4O4/c1-13(33)3-4-14-9-16(24(26,27)28)12-17(10-14)32-23(34)15-5-6-18(25)19(11-15)36-21(29)20-22(30-2)31-7-8-35-20/h5-6,9-13,33H,7-8,29H2,1-2H3,(H,30,31)(H,32,34)/b21-20-
InChIKeyLLISLKCEIUJCDT-MRCUWXFGSA-N
XLogP3.50
TPSA118.20 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.91
LogP ≤ 53.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-chloro-3-(7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazin-4-yloxy)-N-[3-(trifluoromethyl)phenyl]benzamide
CID 135386304
4-chloro-3-(7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazin-4-yloxy)-N-[3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-5-(trifluoromethyl)phenyl]benzamide
CID 135385705
4-chloro-3-(7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazin-4-yloxy)-N-[3-[(3S)-3-ethylpyrrolidin-1-yl]-5-(trifluoromethyl)phenyl]benzamide
CID 142477894
4-chloro-3-(7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazin-4-yloxy)-N-[3-[(2S)-2-methylpiperazin-1-yl]-5-(trifluoromethyl)phenyl]benzamide
CID 135385761
N-[3,5-bis(trifluoromethyl)phenyl]-3-chloro-4-methoxybenzamide
CID 2268375
4-chloro-N-[3-[4-(cyclopropylmethyl)piperazin-1-yl]-5-(trifluoromethyl)phenyl]-3-(7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazin-4-yloxy)benzamide
CID 135385605
3-acetyl-4-chloro-N-[4-(trifluoromethyl)phenyl]benzamide
CID 147118620
N-[3,5-bis(trifluoromethyl)phenyl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide
CID 18876232
4-chloro-N-[3-[2-(methylamino)ethylamino]-5-(trifluoromethyl)phenyl]-3-[6-methyl-5-[(2S)-2-methylbutoxy]pyrimidin-4-yl]oxybenzamide
CID 142478013
3,4-dimethoxy-N-[3-(trifluoromethyl)phenyl]benzamide
CID 678380
4-chloro-3-morpholin-4-ylsulfonyl-N-[4-(trifluoromethyl)phenyl]benzamide
CID 26412442
N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 120605373

Frequently Asked Questions

What is the IUPAC name of 3-[(Z)-amino-(3-methyliminomorpholin-2-ylidene)methoxy]-4-chloro-N-[3-(3-hydroxybut-1-ynyl)-5-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 3-[(Z)-amino-(3-methyliminomorpholin-2-ylidene)methoxy]-4-chloro-N-[3-(3-hydroxybut-1-ynyl)-5-(trifluoromethyl)phenyl]benzamide (CID 142478064) is 3-[(Z)-amino-(3-methyliminomorpholin-2-ylidene)methoxy]-4-chloro-N-[3-(3-hydroxybut-1-ynyl)-5-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 3-[(Z)-amino-(3-methyliminomorpholin-2-ylidene)methoxy]-4-chloro-N-[3-(3-hydroxybut-1-ynyl)-5-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 3-[(Z)-amino-(3-methyliminomorpholin-2-ylidene)methoxy]-4-chloro-N-[3-(3-hydroxybut-1-ynyl)-5-(trifluoromethyl)phenyl]benzamide is C/N=C1\NCCO\C1=C(\N)Oc1cc(C(=O)Nc2cc(C#CC(C)O)cc(C(F)(F)F)c2)ccc1Cl.
What is the InChIKey of 3-[(Z)-amino-(3-methyliminomorpholin-2-ylidene)methoxy]-4-chloro-N-[3-(3-hydroxybut-1-ynyl)-5-(trifluoromethyl)phenyl]benzamide?
The InChIKey is LLISLKCEIUJCDT-MRCUWXFGSA-N. The full InChI is InChI=1S/C24H22ClF3N4O4/c1-13(33)3-4-14-9-16(24(26,27)28)12-17(10-14)32-23(34)15-5-6-18(25)19(11-15)36-21(29)20-22(30-2)31-7-8-35-20/h5-6,9-13,33H,7-8,29H2,1-2H3,(H,30,31)(H,32,34)/b21-20-.
What are the key properties of 3-[(Z)-amino-(3-methyliminomorpholin-2-ylidene)methoxy]-4-chloro-N-[3-(3-hydroxybut-1-ynyl)-5-(trifluoromethyl)phenyl]benzamide?
3-[(Z)-amino-(3-methyliminomorpholin-2-ylidene)methoxy]-4-chloro-N-[3-(3-hydroxybut-1-ynyl)-5-(trifluoromethyl)phenyl]benzamide has a molecular weight of 522.91 g/mol, XLogP of 3.50, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(Z)-amino-(3-methyliminomorpholin-2-ylidene)methoxy]-4-chloro-N-[3-(3-hydroxybut-1-ynyl)-5-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 142478064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).