3-[2-chloro-5-(trifluoromethyl)phenyl]-1-(3-morpholin-4-ylpropyl)-1-(pyridin-4-ylmethyl)urea

C21H24ClF3N4O2 — CID 23094990

IUPAC3-[2-chloro-5-(trifluoromethyl)phenyl]-1-(3-morpholin-4-ylpropyl)-1-(pyridin-4-ylmethyl)urea
SMILESO=C(Nc1cc(C(F)(F)F)ccc1Cl)N(CCCN1CCOCC1)Cc1ccncc1
InChIInChI=1S/C21H24ClF3N4O2/c22-18-3-2-17(21(23,24)25)14-19(18)27-20(30)29(15-16-4-6-26-7-5-16)9-1-8-28-10-12-31-13-11-28/h2-7,14H,1,8-13,15H2,(H,27,30)
InChIKeyUCTXAQBBAZBNGZ-UHFFFAOYSA-N
MW456.90 g/mol
LogP4.51
Rot. Bonds7

About 3-[2-chloro-5-(trifluoromethyl)phenyl]-1-(3-morpholin-4-ylpropyl)-1-(pyridin-4-ylmethyl)urea

3-[2-chloro-5-(trifluoromethyl)phenyl]-1-(3-morpholin-4-ylpropyl)-1-(pyridin-4-ylmethyl)urea (PubChem CID 23094990) has the molecular formula C21H24ClF3N4O2 and a molecular weight of 456.90 g/mol. Its IUPAC name is 3-[2-chloro-5-(trifluoromethyl)phenyl]-1-(3-morpholin-4-ylpropyl)-1-(pyridin-4-ylmethyl)urea.

Molecular Properties

Compound Name3-[2-chloro-5-(trifluoromethyl)phenyl]-1-(3-morpholin-4-ylpropyl)-1-(pyridin-4-ylmethyl)urea
PubChem CID23094990
Molecular FormulaC21H24ClF3N4O2
Molecular Weight456.90 g/mol
Exact Mass456.15
IUPAC Name3-[2-chloro-5-(trifluoromethyl)phenyl]-1-(3-morpholin-4-ylpropyl)-1-(pyridin-4-ylmethyl)urea
SMILESO=C(Nc1cc(C(F)(F)F)ccc1Cl)N(CCCN1CCOCC1)Cc1ccncc1
InChIInChI=1S/C21H24ClF3N4O2/c22-18-3-2-17(21(23,24)25)14-19(18)27-20(30)29(15-16-4-6-26-7-5-16)9-1-8-28-10-12-31-13-11-28/h2-7,14H,1,8-13,15H2,(H,27,30)
InChIKeyUCTXAQBBAZBNGZ-UHFFFAOYSA-N
XLogP4.51
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.90
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(2,4-dichlorophenyl)-1-(3-morpholin-4-ylpropyl)-1-(pyridin-4-ylmethyl)urea
CID 17344296
3-[3,5-bis(trifluoromethyl)phenyl]-1-[(4-fluorophenyl)methyl]-1-(3-morpholin-4-ylpropyl)urea
CID 42701252
(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-(3-morpholin-4-ylpropyl)-N-(pyridin-4-ylmethyl)prop-2-enamide
CID 55488088
3-[2-chloro-5-(trifluoromethyl)phenyl]-1-(2-morpholin-4-ylethyl)-1-(pyridin-3-ylmethyl)thiourea
CID 4548471
3-[2-chloro-5-(trifluoromethyl)phenyl]-1-(furan-2-ylmethyl)-1-(3-morpholin-4-ylpropyl)thiourea
CID 23095614
1-(3-morpholin-4-ylpropyl)-3-(4-nitrophenyl)-1-[[4-(trifluoromethyl)phenyl]methyl]urea
CID 42701145
1-[(4-chlorophenyl)methyl]-1-(3-morpholin-4-ylpropyl)-3-[3-(trifluoromethyl)phenyl]thiourea
CID 4245013
3-(4-ethoxy-3-methylphenyl)-1-(3-morpholin-4-ylpropyl)-1-(pyridin-4-ylmethyl)urea
CID 86974616
3-[2-chloro-5-(trifluoromethyl)phenyl]-1-methyl-1-(2-pyridin-4-ylethyl)urea
CID 108989320
2-(4-tert-butylphenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)-N-(pyridin-4-ylmethyl)acetamide
CID 56564277
N-(3-morpholin-4-ylpropyl)-N-[2-(1,2-oxazol-3-ylamino)-2-oxoethyl]-4-(trifluoromethyl)benzamide
CID 3287314
N-(3-morpholin-4-ylpropyl)-N-(pyridin-4-ylmethyl)-2-[2-(trifluoromethyl)phenoxy]acetamide
CID 56564212

Frequently Asked Questions

What is the IUPAC name of 3-[2-chloro-5-(trifluoromethyl)phenyl]-1-(3-morpholin-4-ylpropyl)-1-(pyridin-4-ylmethyl)urea?
The IUPAC name of 3-[2-chloro-5-(trifluoromethyl)phenyl]-1-(3-morpholin-4-ylpropyl)-1-(pyridin-4-ylmethyl)urea (CID 23094990) is 3-[2-chloro-5-(trifluoromethyl)phenyl]-1-(3-morpholin-4-ylpropyl)-1-(pyridin-4-ylmethyl)urea.
What is the SMILES notation for 3-[2-chloro-5-(trifluoromethyl)phenyl]-1-(3-morpholin-4-ylpropyl)-1-(pyridin-4-ylmethyl)urea?
The canonical SMILES for 3-[2-chloro-5-(trifluoromethyl)phenyl]-1-(3-morpholin-4-ylpropyl)-1-(pyridin-4-ylmethyl)urea is O=C(Nc1cc(C(F)(F)F)ccc1Cl)N(CCCN1CCOCC1)Cc1ccncc1.
What is the InChIKey of 3-[2-chloro-5-(trifluoromethyl)phenyl]-1-(3-morpholin-4-ylpropyl)-1-(pyridin-4-ylmethyl)urea?
The InChIKey is UCTXAQBBAZBNGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClF3N4O2/c22-18-3-2-17(21(23,24)25)14-19(18)27-20(30)29(15-16-4-6-26-7-5-16)9-1-8-28-10-12-31-13-11-28/h2-7,14H,1,8-13,15H2,(H,27,30).
What are the key properties of 3-[2-chloro-5-(trifluoromethyl)phenyl]-1-(3-morpholin-4-ylpropyl)-1-(pyridin-4-ylmethyl)urea?
3-[2-chloro-5-(trifluoromethyl)phenyl]-1-(3-morpholin-4-ylpropyl)-1-(pyridin-4-ylmethyl)urea has a molecular weight of 456.90 g/mol, XLogP of 4.51, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-chloro-5-(trifluoromethyl)phenyl]-1-(3-morpholin-4-ylpropyl)-1-(pyridin-4-ylmethyl)urea is sourced from PubChem (CID 23094990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).