1-[4-[1-[4-[4-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]prop-2-enylsulfonyl]phenyl]-3-(pyridin-3-ylmethyl)urea

C27H27ClF3N5O3S — CID 174691793

IUPAC1-[4-[1-[4-[4-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]prop-2-enylsulfonyl]phenyl]-3-(pyridin-3-ylmethyl)urea
SMILESC=CC(N1CCN(c2ccc(Cl)c(C(F)(F)F)c2)CC1)S(=O)(=O)c1ccc(NC(=O)NCc2cccnc2)cc1
InChIInChI=1S/C27H27ClF3N5O3S/c1-2-25(36-14-12-35(13-15-36)21-7-10-24(28)23(16-21)27(29,30)31)40(38,39)22-8-5-20(6-9-22)34-26(37)33-18-19-4-3-11-32-17-19/h2-11,16-17,25H,1,12-15,18H2,(H2,33,34,37)
InChIKeyUTTMMVWNJMJJET-UHFFFAOYSA-N
MW594.06 g/mol
LogP5.18
Rot. Bonds8

About 1-[4-[1-[4-[4-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]prop-2-enylsulfonyl]phenyl]-3-(pyridin-3-ylmethyl)urea

1-[4-[1-[4-[4-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]prop-2-enylsulfonyl]phenyl]-3-(pyridin-3-ylmethyl)urea (PubChem CID 174691793) has the molecular formula C27H27ClF3N5O3S and a molecular weight of 594.06 g/mol. Its IUPAC name is 1-[4-[1-[4-[4-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]prop-2-enylsulfonyl]phenyl]-3-(pyridin-3-ylmethyl)urea.

Molecular Properties

Compound Name1-[4-[1-[4-[4-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]prop-2-enylsulfonyl]phenyl]-3-(pyridin-3-ylmethyl)urea
PubChem CID174691793
Molecular FormulaC27H27ClF3N5O3S
Molecular Weight594.06 g/mol
Exact Mass593.15
IUPAC Name1-[4-[1-[4-[4-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]prop-2-enylsulfonyl]phenyl]-3-(pyridin-3-ylmethyl)urea
SMILESC=CC(N1CCN(c2ccc(Cl)c(C(F)(F)F)c2)CC1)S(=O)(=O)c1ccc(NC(=O)NCc2cccnc2)cc1
InChIInChI=1S/C27H27ClF3N5O3S/c1-2-25(36-14-12-35(13-15-36)21-7-10-24(28)23(16-21)27(29,30)31)40(38,39)22-8-5-20(6-9-22)34-26(37)33-18-19-4-3-11-32-17-19/h2-11,16-17,25H,1,12-15,18H2,(H2,33,34,37)
InChIKeyUTTMMVWNJMJJET-UHFFFAOYSA-N
XLogP5.18
TPSA94.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.06
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-[4-[1-[4-(2,3-dichlorophenyl)piperazin-1-yl]prop-2-enylsulfonyl]phenyl]-3-(pyridin-3-ylmethyl)urea
CID 174704475
1-[4-[1-(4-methylsulfonylpiperidin-1-yl)prop-2-enylsulfonyl]phenyl]-3-(pyridin-3-ylmethyl)urea
CID 174704435
1-[4-[1-[4-(2-methoxyethyl)piperazin-1-yl]prop-2-enylsulfonyl]phenyl]-3-(pyridin-3-ylmethyl)urea
CID 175280063
1-[4-[1-(4-piperidin-1-ylpiperidin-1-yl)prop-2-enylsulfonyl]phenyl]-3-(pyridin-3-ylmethyl)urea
CID 175280062
1-[4-(1-piperidin-1-ylprop-2-enylsulfonyl)phenyl]-3-(pyrimidin-5-ylmethyl)urea
CID 174704660
1-[4-[4-(4-hydroxyphenyl)piperazin-1-yl]sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea
CID 155095799
4-(pyridin-3-ylmethylcarbamoylamino)benzenesulfonic acid
CID 127560849
1-[4-[(4-morpholin-4-ylphenyl)sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea
CID 56928237
1-[4-[4-[1-(4-chlorophenyl)ethyl]piperazin-1-yl]sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea
CID 56929066
1-[4-[[4-methyl-3-(trifluoromethyl)phenyl]methylsulfonyl]phenyl]-3-(pyridin-3-ylmethyl)urea
CID 161238203
1-[4-(4-hydroxypiperidin-1-yl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea
CID 66610827
1-(pyridin-3-ylmethyl)-3-(4-thiomorpholin-4-ylsulfonylphenyl)urea
CID 66610991

Frequently Asked Questions

What is the IUPAC name of 1-[4-[1-[4-[4-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]prop-2-enylsulfonyl]phenyl]-3-(pyridin-3-ylmethyl)urea?
The IUPAC name of 1-[4-[1-[4-[4-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]prop-2-enylsulfonyl]phenyl]-3-(pyridin-3-ylmethyl)urea (CID 174691793) is 1-[4-[1-[4-[4-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]prop-2-enylsulfonyl]phenyl]-3-(pyridin-3-ylmethyl)urea.
What is the SMILES notation for 1-[4-[1-[4-[4-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]prop-2-enylsulfonyl]phenyl]-3-(pyridin-3-ylmethyl)urea?
The canonical SMILES for 1-[4-[1-[4-[4-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]prop-2-enylsulfonyl]phenyl]-3-(pyridin-3-ylmethyl)urea is C=CC(N1CCN(c2ccc(Cl)c(C(F)(F)F)c2)CC1)S(=O)(=O)c1ccc(NC(=O)NCc2cccnc2)cc1.
What is the InChIKey of 1-[4-[1-[4-[4-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]prop-2-enylsulfonyl]phenyl]-3-(pyridin-3-ylmethyl)urea?
The InChIKey is UTTMMVWNJMJJET-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClF3N5O3S/c1-2-25(36-14-12-35(13-15-36)21-7-10-24(28)23(16-21)27(29,30)31)40(38,39)22-8-5-20(6-9-22)34-26(37)33-18-19-4-3-11-32-17-19/h2-11,16-17,25H,1,12-15,18H2,(H2,33,34,37).
What are the key properties of 1-[4-[1-[4-[4-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]prop-2-enylsulfonyl]phenyl]-3-(pyridin-3-ylmethyl)urea?
1-[4-[1-[4-[4-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]prop-2-enylsulfonyl]phenyl]-3-(pyridin-3-ylmethyl)urea has a molecular weight of 594.06 g/mol, XLogP of 5.18, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[1-[4-[4-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]prop-2-enylsulfonyl]phenyl]-3-(pyridin-3-ylmethyl)urea is sourced from PubChem (CID 174691793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).