1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[4-(methylamino)indazol-1-yl]phenyl]urea

C22H17ClF3N5O — CID 71580412

IUPAC1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[4-(methylamino)indazol-1-yl]phenyl]urea
SMILESCNc1cccc2c1cnn2-c1ccc(NC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1
InChIInChI=1S/C22H17ClF3N5O/c1-27-19-3-2-4-20-16(19)12-28-31(20)15-8-5-13(6-9-15)29-21(32)30-14-7-10-18(23)17(11-14)22(24,25)26/h2-12,27H,1H3,(H2,29,30,32)
InChIKeyLXHZBPHQVBBXDU-UHFFFAOYSA-N
MW459.86 g/mol
LogP6.38
Rot. Bonds4

About 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[4-(methylamino)indazol-1-yl]phenyl]urea

1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[4-(methylamino)indazol-1-yl]phenyl]urea (PubChem CID 71580412) has the molecular formula C22H17ClF3N5O and a molecular weight of 459.86 g/mol. Its IUPAC name is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[4-(methylamino)indazol-1-yl]phenyl]urea.

Molecular Properties

Compound Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[4-(methylamino)indazol-1-yl]phenyl]urea
PubChem CID71580412
Molecular FormulaC22H17ClF3N5O
Molecular Weight459.86 g/mol
Exact Mass459.11
IUPAC Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[4-(methylamino)indazol-1-yl]phenyl]urea
SMILESCNc1cccc2c1cnn2-c1ccc(NC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1
InChIInChI=1S/C22H17ClF3N5O/c1-27-19-3-2-4-20-16(19)12-28-31(20)15-8-5-13(6-9-15)29-21(32)30-14-7-10-18(23)17(11-14)22(24,25)26/h2-12,27H,1H3,(H2,29,30,32)
InChIKeyLXHZBPHQVBBXDU-UHFFFAOYSA-N
XLogP6.38
TPSA70.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.86
LogP ≤ 56.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[4-(methylamino)indazol-1-yl]phenyl]urea?
The IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[4-(methylamino)indazol-1-yl]phenyl]urea (CID 71580412) is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[4-(methylamino)indazol-1-yl]phenyl]urea.
What is the SMILES notation for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[4-(methylamino)indazol-1-yl]phenyl]urea?
The canonical SMILES for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[4-(methylamino)indazol-1-yl]phenyl]urea is CNc1cccc2c1cnn2-c1ccc(NC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1.
What is the InChIKey of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[4-(methylamino)indazol-1-yl]phenyl]urea?
The InChIKey is LXHZBPHQVBBXDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClF3N5O/c1-27-19-3-2-4-20-16(19)12-28-31(20)15-8-5-13(6-9-15)29-21(32)30-14-7-10-18(23)17(11-14)22(24,25)26/h2-12,27H,1H3,(H2,29,30,32).
What are the key properties of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[4-(methylamino)indazol-1-yl]phenyl]urea?
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[4-(methylamino)indazol-1-yl]phenyl]urea has a molecular weight of 459.86 g/mol, XLogP of 6.38, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[4-(methylamino)indazol-1-yl]phenyl]urea is sourced from PubChem (CID 71580412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).