4-[4-[[4-chloro-3-(2-morpholin-4-ylethoxy)-2-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide

C27H27ClF3N5O5 — CID 11635691

IUPAC4-[4-[[4-chloro-3-(2-morpholin-4-ylethoxy)-2-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide
SMILESCNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(OCCN4CCOCC4)c3C(F)(F)F)cc2)ccn1
InChIInChI=1S/C27H27ClF3N5O5/c1-32-25(37)22-16-19(8-9-33-22)41-18-4-2-17(3-5-18)34-26(38)35-21-7-6-20(28)24(23(21)27(29,30)31)40-15-12-36-10-13-39-14-11-36/h2-9,16H,10-15H2,1H3,(H,32,37)(H2,34,35,38)
InChIKeyGNLSJKBXHHRNNQ-UHFFFAOYSA-N
MW593.99 g/mol
LogP5.26
Rot. Bonds9

About 4-[4-[[4-chloro-3-(2-morpholin-4-ylethoxy)-2-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide

4-[4-[[4-chloro-3-(2-morpholin-4-ylethoxy)-2-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide (PubChem CID 11635691) has the molecular formula C27H27ClF3N5O5 and a molecular weight of 593.99 g/mol. Its IUPAC name is 4-[4-[[4-chloro-3-(2-morpholin-4-ylethoxy)-2-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide.

Molecular Properties

Compound Name4-[4-[[4-chloro-3-(2-morpholin-4-ylethoxy)-2-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide
PubChem CID11635691
Molecular FormulaC27H27ClF3N5O5
Molecular Weight593.99 g/mol
Exact Mass593.17
IUPAC Name4-[4-[[4-chloro-3-(2-morpholin-4-ylethoxy)-2-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide
SMILESCNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(OCCN4CCOCC4)c3C(F)(F)F)cc2)ccn1
InChIInChI=1S/C27H27ClF3N5O5/c1-32-25(37)22-16-19(8-9-33-22)41-18-4-2-17(3-5-18)34-26(38)35-21-7-6-20(28)24(23(21)27(29,30)31)40-15-12-36-10-13-39-14-11-36/h2-9,16H,10-15H2,1H3,(H,32,37)(H2,34,35,38)
InChIKeyGNLSJKBXHHRNNQ-UHFFFAOYSA-N
XLogP5.26
TPSA114.05 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.99
LogP ≤ 55.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[[4-chloro-3-(2-morpholin-4-ylethoxy)-2-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide?
The IUPAC name of 4-[4-[[4-chloro-3-(2-morpholin-4-ylethoxy)-2-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide (CID 11635691) is 4-[4-[[4-chloro-3-(2-morpholin-4-ylethoxy)-2-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide.
What is the SMILES notation for 4-[4-[[4-chloro-3-(2-morpholin-4-ylethoxy)-2-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide?
The canonical SMILES for 4-[4-[[4-chloro-3-(2-morpholin-4-ylethoxy)-2-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide is CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(OCCN4CCOCC4)c3C(F)(F)F)cc2)ccn1.
What is the InChIKey of 4-[4-[[4-chloro-3-(2-morpholin-4-ylethoxy)-2-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide?
The InChIKey is GNLSJKBXHHRNNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClF3N5O5/c1-32-25(37)22-16-19(8-9-33-22)41-18-4-2-17(3-5-18)34-26(38)35-21-7-6-20(28)24(23(21)27(29,30)31)40-15-12-36-10-13-39-14-11-36/h2-9,16H,10-15H2,1H3,(H,32,37)(H2,34,35,38).
What are the key properties of 4-[4-[[4-chloro-3-(2-morpholin-4-ylethoxy)-2-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide?
4-[4-[[4-chloro-3-(2-morpholin-4-ylethoxy)-2-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide has a molecular weight of 593.99 g/mol, XLogP of 5.26, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[4-chloro-3-(2-morpholin-4-ylethoxy)-2-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide is sourced from PubChem (CID 11635691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).