1-[4-[[2-[[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]carbamoyl]-4-pyridinyl]oxy]phenyl]-3-[4-(trifluoromethyl)phenyl]urea

C29H21ClF3N5O4 — CID 87057183

IUPAC1-[4-[[2-[[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]carbamoyl]-4-pyridinyl]oxy]phenyl]-3-[4-(trifluoromethyl)phenyl]urea
SMILESO=C(/C=C/c1ccc(Cl)cc1)NNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(C(F)(F)F)cc3)cc2)ccn1
InChIInChI=1S/C29H21ClF3N5O4/c30-20-6-1-18(2-7-20)3-14-26(39)37-38-27(40)25-17-24(15-16-34-25)42-23-12-10-22(11-13-23)36-28(41)35-21-8-4-19(5-9-21)29(31,32)33/h1-17H,(H,37,39)(H,38,40)(H2,35,36,41)/b14-3+
InChIKeyXVEAASKFQBWKQQ-LZWSPWQCSA-N
MW595.97 g/mol
LogP6.66
Rot. Bonds7

About 1-[4-[[2-[[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]carbamoyl]-4-pyridinyl]oxy]phenyl]-3-[4-(trifluoromethyl)phenyl]urea

1-[4-[[2-[[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]carbamoyl]-4-pyridinyl]oxy]phenyl]-3-[4-(trifluoromethyl)phenyl]urea (PubChem CID 87057183) has the molecular formula C29H21ClF3N5O4 and a molecular weight of 595.97 g/mol. Its IUPAC name is 1-[4-[[2-[[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]carbamoyl]-4-pyridinyl]oxy]phenyl]-3-[4-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[4-[[2-[[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]carbamoyl]-4-pyridinyl]oxy]phenyl]-3-[4-(trifluoromethyl)phenyl]urea
PubChem CID87057183
Molecular FormulaC29H21ClF3N5O4
Molecular Weight595.97 g/mol
Exact Mass595.12
IUPAC Name1-[4-[[2-[[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]carbamoyl]-4-pyridinyl]oxy]phenyl]-3-[4-(trifluoromethyl)phenyl]urea
SMILESO=C(/C=C/c1ccc(Cl)cc1)NNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(C(F)(F)F)cc3)cc2)ccn1
InChIInChI=1S/C29H21ClF3N5O4/c30-20-6-1-18(2-7-20)3-14-26(39)37-38-27(40)25-17-24(15-16-34-25)42-23-12-10-22(11-13-23)36-28(41)35-21-8-4-19(5-9-21)29(31,32)33/h1-17H,(H,37,39)(H,38,40)(H2,35,36,41)/b14-3+
InChIKeyXVEAASKFQBWKQQ-LZWSPWQCSA-N
XLogP6.66
TPSA121.45 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.97
LogP ≤ 56.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[2-[[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]carbamoyl]-4-pyridinyl]oxy]phenyl]urea
CID 87057099
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-[[4-(trifluoromethyl)phenyl]methylideneamino]pyridine-2-carboxamide
CID 141350522
4-[4-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-[(4-hydroxyphenyl)methylideneamino]pyridine-2-carboxamide
CID 141350535
N-methyl-4-[4-[[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]amino]phenoxy]pyridine-2-carboxamide
CID 130248768
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[2-[(pyridine-2-carbonylamino)carbamoyl]-4-pyridinyl]oxy]phenyl]urea
CID 86566684
(E)-3-(4-chlorophenyl)-N-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 17071391
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[2-[[(4-fluorobenzoyl)amino]carbamoyl]-4-pyridinyl]oxy]phenyl]urea
CID 86566552
N'-[4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]-N-[4-(trifluoromethyl)phenyl]oxamide
CID 11236465
4-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide
CID 138743676
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[2-[[[2-(trifluoromethyl)benzoyl]amino]carbamoyl]-4-pyridinyl]oxy]phenyl]urea
CID 86566581
[4-[[[4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyridine-2-carbonyl]amino]carbamoyl]phenyl] acetate
CID 86566578

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[2-[[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]carbamoyl]-4-pyridinyl]oxy]phenyl]-3-[4-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[4-[[2-[[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]carbamoyl]-4-pyridinyl]oxy]phenyl]-3-[4-(trifluoromethyl)phenyl]urea (CID 87057183) is 1-[4-[[2-[[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]carbamoyl]-4-pyridinyl]oxy]phenyl]-3-[4-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[4-[[2-[[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]carbamoyl]-4-pyridinyl]oxy]phenyl]-3-[4-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[4-[[2-[[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]carbamoyl]-4-pyridinyl]oxy]phenyl]-3-[4-(trifluoromethyl)phenyl]urea is O=C(/C=C/c1ccc(Cl)cc1)NNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(C(F)(F)F)cc3)cc2)ccn1.
What is the InChIKey of 1-[4-[[2-[[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]carbamoyl]-4-pyridinyl]oxy]phenyl]-3-[4-(trifluoromethyl)phenyl]urea?
The InChIKey is XVEAASKFQBWKQQ-LZWSPWQCSA-N. The full InChI is InChI=1S/C29H21ClF3N5O4/c30-20-6-1-18(2-7-20)3-14-26(39)37-38-27(40)25-17-24(15-16-34-25)42-23-12-10-22(11-13-23)36-28(41)35-21-8-4-19(5-9-21)29(31,32)33/h1-17H,(H,37,39)(H,38,40)(H2,35,36,41)/b14-3+.
What are the key properties of 1-[4-[[2-[[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]carbamoyl]-4-pyridinyl]oxy]phenyl]-3-[4-(trifluoromethyl)phenyl]urea?
1-[4-[[2-[[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]carbamoyl]-4-pyridinyl]oxy]phenyl]-3-[4-(trifluoromethyl)phenyl]urea has a molecular weight of 595.97 g/mol, XLogP of 6.66, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[2-[[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]carbamoyl]-4-pyridinyl]oxy]phenyl]-3-[4-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 87057183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).