4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-pyridin-3-ylpyridine-2-carboxamide

C25H17ClF3N5O3 — CID 44565710

IUPAC4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-pyridin-3-ylpyridine-2-carboxamide
SMILESO=C(Nc1ccc(Oc2ccnc(C(=O)Nc3cccnc3)c2)cc1)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C25H17ClF3N5O3/c26-21-8-5-16(12-20(21)25(27,28)29)34-24(36)33-15-3-6-18(7-4-15)37-19-9-11-31-22(13-19)23(35)32-17-2-1-10-30-14-17/h1-14H,(H,32,35)(H2,33,34,36)
InChIKeyRCLIGFJETBEUTM-UHFFFAOYSA-N
MW527.89 g/mol
LogP6.84
Rot. Bonds6

About 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-pyridin-3-ylpyridine-2-carboxamide

4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-pyridin-3-ylpyridine-2-carboxamide (PubChem CID 44565710) has the molecular formula C25H17ClF3N5O3 and a molecular weight of 527.89 g/mol. Its IUPAC name is 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-pyridin-3-ylpyridine-2-carboxamide.

Molecular Properties

Compound Name4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-pyridin-3-ylpyridine-2-carboxamide
PubChem CID44565710
Molecular FormulaC25H17ClF3N5O3
Molecular Weight527.89 g/mol
Exact Mass527.10
IUPAC Name4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-pyridin-3-ylpyridine-2-carboxamide
SMILESO=C(Nc1ccc(Oc2ccnc(C(=O)Nc3cccnc3)c2)cc1)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C25H17ClF3N5O3/c26-21-8-5-16(12-20(21)25(27,28)29)34-24(36)33-15-3-6-18(7-4-15)37-19-9-11-31-22(13-19)23(35)32-17-2-1-10-30-14-17/h1-14H,(H,32,35)(H2,33,34,36)
InChIKeyRCLIGFJETBEUTM-UHFFFAOYSA-N
XLogP6.84
TPSA105.24 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.89
LogP ≤ 56.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-pyridin-3-ylpyridine-2-carboxamide?
The IUPAC name of 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-pyridin-3-ylpyridine-2-carboxamide (CID 44565710) is 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-pyridin-3-ylpyridine-2-carboxamide.
What is the SMILES notation for 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-pyridin-3-ylpyridine-2-carboxamide?
The canonical SMILES for 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-pyridin-3-ylpyridine-2-carboxamide is O=C(Nc1ccc(Oc2ccnc(C(=O)Nc3cccnc3)c2)cc1)Nc1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-pyridin-3-ylpyridine-2-carboxamide?
The InChIKey is RCLIGFJETBEUTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17ClF3N5O3/c26-21-8-5-16(12-20(21)25(27,28)29)34-24(36)33-15-3-6-18(7-4-15)37-19-9-11-31-22(13-19)23(35)32-17-2-1-10-30-14-17/h1-14H,(H,32,35)(H2,33,34,36).
What are the key properties of 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-pyridin-3-ylpyridine-2-carboxamide?
4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-pyridin-3-ylpyridine-2-carboxamide has a molecular weight of 527.89 g/mol, XLogP of 6.84, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-pyridin-3-ylpyridine-2-carboxamide is sourced from PubChem (CID 44565710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).