4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-[(E)-7-oxo-9-[6-(trifluoromethyl)-3-pyridinyl]non-8-enyl]pyridine-2-carboxamide

C35H30ClF6N5O4 — CID 155672611

IUPAC4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-[(E)-7-oxo-9-[6-(trifluoromethyl)-3-pyridinyl]non-8-enyl]pyridine-2-carboxamide
SMILESO=C(/C=C/c1ccc(C(F)(F)F)nc1)CCCCCCNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)ccn1
InChIInChI=1S/C35H30ClF6N5O4/c36-29-14-10-24(19-28(29)34(37,38)39)47-33(50)46-23-8-12-26(13-9-23)51-27-16-18-43-30(20-27)32(49)44-17-4-2-1-3-5-25(48)11-6-22-7-15-31(45-21-22)35(40,41)42/h6-16,18-21H,1-5,17H2,(H,44,49)(H2,46,47,50)/b11-6+
InChIKeyIYWMWAFIXRMRCX-IZZDOVSWSA-N
MW734.10 g/mol
LogP9.57
Rot. Bonds14

About 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-[(E)-7-oxo-9-[6-(trifluoromethyl)-3-pyridinyl]non-8-enyl]pyridine-2-carboxamide

4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-[(E)-7-oxo-9-[6-(trifluoromethyl)-3-pyridinyl]non-8-enyl]pyridine-2-carboxamide (PubChem CID 155672611) has the molecular formula C35H30ClF6N5O4 and a molecular weight of 734.10 g/mol. Its IUPAC name is 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-[(E)-7-oxo-9-[6-(trifluoromethyl)-3-pyridinyl]non-8-enyl]pyridine-2-carboxamide.

Molecular Properties

Compound Name4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-[(E)-7-oxo-9-[6-(trifluoromethyl)-3-pyridinyl]non-8-enyl]pyridine-2-carboxamide
PubChem CID155672611
Molecular FormulaC35H30ClF6N5O4
Molecular Weight734.10 g/mol
Exact Mass733.19
IUPAC Name4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-[(E)-7-oxo-9-[6-(trifluoromethyl)-3-pyridinyl]non-8-enyl]pyridine-2-carboxamide
SMILESO=C(/C=C/c1ccc(C(F)(F)F)nc1)CCCCCCNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)ccn1
InChIInChI=1S/C35H30ClF6N5O4/c36-29-14-10-24(19-28(29)34(37,38)39)47-33(50)46-23-8-12-26(13-9-23)51-27-16-18-43-30(20-27)32(49)44-17-4-2-1-3-5-25(48)11-6-22-7-15-31(45-21-22)35(40,41)42/h6-16,18-21H,1-5,17H2,(H,44,49)(H2,46,47,50)/b11-6+
InChIKeyIYWMWAFIXRMRCX-IZZDOVSWSA-N
XLogP9.57
TPSA122.31 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500734.10
LogP ≤ 59.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-[(E)-7-oxo-9-[6-(trifluoromethyl)-3-pyridinyl]non-8-enyl]pyridine-2-carboxamide?
The IUPAC name of 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-[(E)-7-oxo-9-[6-(trifluoromethyl)-3-pyridinyl]non-8-enyl]pyridine-2-carboxamide (CID 155672611) is 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-[(E)-7-oxo-9-[6-(trifluoromethyl)-3-pyridinyl]non-8-enyl]pyridine-2-carboxamide.
What is the SMILES notation for 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-[(E)-7-oxo-9-[6-(trifluoromethyl)-3-pyridinyl]non-8-enyl]pyridine-2-carboxamide?
The canonical SMILES for 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-[(E)-7-oxo-9-[6-(trifluoromethyl)-3-pyridinyl]non-8-enyl]pyridine-2-carboxamide is O=C(/C=C/c1ccc(C(F)(F)F)nc1)CCCCCCNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)ccn1.
What is the InChIKey of 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-[(E)-7-oxo-9-[6-(trifluoromethyl)-3-pyridinyl]non-8-enyl]pyridine-2-carboxamide?
The InChIKey is IYWMWAFIXRMRCX-IZZDOVSWSA-N. The full InChI is InChI=1S/C35H30ClF6N5O4/c36-29-14-10-24(19-28(29)34(37,38)39)47-33(50)46-23-8-12-26(13-9-23)51-27-16-18-43-30(20-27)32(49)44-17-4-2-1-3-5-25(48)11-6-22-7-15-31(45-21-22)35(40,41)42/h6-16,18-21H,1-5,17H2,(H,44,49)(H2,46,47,50)/b11-6+.
What are the key properties of 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-[(E)-7-oxo-9-[6-(trifluoromethyl)-3-pyridinyl]non-8-enyl]pyridine-2-carboxamide?
4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-[(E)-7-oxo-9-[6-(trifluoromethyl)-3-pyridinyl]non-8-enyl]pyridine-2-carboxamide has a molecular weight of 734.10 g/mol, XLogP of 9.57, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-[(E)-7-oxo-9-[6-(trifluoromethyl)-3-pyridinyl]non-8-enyl]pyridine-2-carboxamide is sourced from PubChem (CID 155672611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).