4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-[(E)-cyclopentylmethylideneamino]pyridine-2-carboxamide

C26H23ClF3N5O3 — CID 74539594

IUPAC4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-[(E)-cyclopentylmethylideneamino]pyridine-2-carboxamide
SMILESO=C(Nc1ccc(Oc2ccnc(C(=O)N/N=C/C3CCCC3)c2)cc1)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C26H23ClF3N5O3/c27-22-10-7-18(13-21(22)26(28,29)30)34-25(37)33-17-5-8-19(9-6-17)38-20-11-12-31-23(14-20)24(36)35-32-15-16-3-1-2-4-16/h5-16H,1-4H2,(H,35,36)(H2,33,34,37)/b32-15+
InChIKeyQQNWEVFYKUFPPL-VWJSQJICSA-N
MW545.95 g/mol
LogP7.10
Rot. Bonds7

About 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-[(E)-cyclopentylmethylideneamino]pyridine-2-carboxamide

4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-[(E)-cyclopentylmethylideneamino]pyridine-2-carboxamide (PubChem CID 74539594) has the molecular formula C26H23ClF3N5O3 and a molecular weight of 545.95 g/mol. Its IUPAC name is 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-[(E)-cyclopentylmethylideneamino]pyridine-2-carboxamide.

Molecular Properties

Compound Name4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-[(E)-cyclopentylmethylideneamino]pyridine-2-carboxamide
PubChem CID74539594
Molecular FormulaC26H23ClF3N5O3
Molecular Weight545.95 g/mol
Exact Mass545.14
IUPAC Name4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-[(E)-cyclopentylmethylideneamino]pyridine-2-carboxamide
SMILESO=C(Nc1ccc(Oc2ccnc(C(=O)N/N=C/C3CCCC3)c2)cc1)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C26H23ClF3N5O3/c27-22-10-7-18(13-21(22)26(28,29)30)34-25(37)33-17-5-8-19(9-6-17)38-20-11-12-31-23(14-20)24(36)35-32-15-16-3-1-2-4-16/h5-16H,1-4H2,(H,35,36)(H2,33,34,37)/b32-15+
InChIKeyQQNWEVFYKUFPPL-VWJSQJICSA-N
XLogP7.10
TPSA104.71 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.95
LogP ≤ 57.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-[[4-(trifluoromethyl)phenyl]methylideneamino]pyridine-2-carboxamide
CID 141350522
4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-oxopyridine-2-carboxamide
CID 151804255
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[2-[(pyridine-2-carbonylamino)carbamoyl]-4-pyridinyl]oxy]phenyl]urea
CID 86566684
4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide;ethane;ethenylphosphane
CID 143776464
1-[4-[[2-[[(4-chlorobenzoyl)amino]carbamoyl]-4-pyridinyl]oxy]phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
CID 86566353
4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-ethoxypyridine-2-carboxamide
CID 25165137
butanedioic acid;4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide
CID 44598971
4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-[2-(hydroxyamino)-2-oxoethyl]pyridine-2-carboxamide
CID 145477748
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[2-[[[2-(trifluoromethyl)benzoyl]amino]carbamoyl]-4-pyridinyl]oxy]phenyl]urea
CID 86566581
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[2-[[(4-fluorobenzoyl)amino]carbamoyl]-4-pyridinyl]oxy]phenyl]urea
CID 86566552
4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-(2-piperidin-1-ylethyl)pyridine-2-carboxamide
CID 10196579
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[2-(3,3,3-trideuteriopropanoyl)-4-pyridinyl]oxy]phenyl]urea
CID 89402801

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-[(E)-cyclopentylmethylideneamino]pyridine-2-carboxamide?
The IUPAC name of 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-[(E)-cyclopentylmethylideneamino]pyridine-2-carboxamide (CID 74539594) is 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-[(E)-cyclopentylmethylideneamino]pyridine-2-carboxamide.
What is the SMILES notation for 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-[(E)-cyclopentylmethylideneamino]pyridine-2-carboxamide?
The canonical SMILES for 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-[(E)-cyclopentylmethylideneamino]pyridine-2-carboxamide is O=C(Nc1ccc(Oc2ccnc(C(=O)N/N=C/C3CCCC3)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-[(E)-cyclopentylmethylideneamino]pyridine-2-carboxamide?
The InChIKey is QQNWEVFYKUFPPL-VWJSQJICSA-N. The full InChI is InChI=1S/C26H23ClF3N5O3/c27-22-10-7-18(13-21(22)26(28,29)30)34-25(37)33-17-5-8-19(9-6-17)38-20-11-12-31-23(14-20)24(36)35-32-15-16-3-1-2-4-16/h5-16H,1-4H2,(H,35,36)(H2,33,34,37)/b32-15+.
What are the key properties of 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-[(E)-cyclopentylmethylideneamino]pyridine-2-carboxamide?
4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-[(E)-cyclopentylmethylideneamino]pyridine-2-carboxamide has a molecular weight of 545.95 g/mol, XLogP of 7.10, 7 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-[(E)-cyclopentylmethylideneamino]pyridine-2-carboxamide is sourced from PubChem (CID 74539594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).