1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[8-fluoro-5-(morpholine-4-carbonyl)-2,3,4,9-tetrahydro-1H-carbazol-3-yl]urea

C25H23ClF4N4O3 — CID 155680800

About 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[8-fluoro-5-(morpholine-4-carbonyl)-2,3,4,9-tetrahydro-1H-carbazol-3-yl]urea

1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[8-fluoro-5-(morpholine-4-carbonyl)-2,3,4,9-tetrahydro-1H-carbazol-3-yl]urea (PubChem CID 155680800) has the molecular formula C25H23ClF4N4O3 and a molecular weight of 538.93 g/mol. Its IUPAC name is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[8-fluoro-5-(morpholine-4-carbonyl)-2,3,4,9-tetrahydro-1H-carbazol-3-yl]urea.

Molecular Properties

• Compound Name: 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[8-fluoro-5-(morpholine-4-carbonyl)-2,3,4,9-tetrahydro-1H-carbazol-3-yl]urea
• PubChem CID: 155680800
• Molecular Formula: C25H23ClF4N4O3
• Molecular Weight: 538.93 g/mol
• Exact Mass: 538.14
• IUPAC Name: 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[8-fluoro-5-(morpholine-4-carbonyl)-2,3,4,9-tetrahydro-1H-carbazol-3-yl]urea
• SMILES: O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)NC1CCc2[nH]c3c(F)ccc(C(=O)N4CCOCC4)c3c2C1
• InChI: InChI=1S/C25H23ClF4N4O3/c26-18-4-1-14(12-17(18)25(28,29)30)32-24(36)31-13-2-6-20-16(11-13)21-15(3-5-19(27)22(21)33-20)23(35)34-7-9-37-10-8-34/h1,3-5,12-13,33H,2,6-11H2,(H2,31,32,36)
• InChIKey: JYXSRINXGBLHJF-UHFFFAOYSA-N
• XLogP: 5.13
• TPSA: 86.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.93
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[8-fluoro-5-(morpholine-4-carbonyl)-2,3,4,9-tetrahydro-1H-carbazol-3-yl]urea?

The IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[8-fluoro-5-(morpholine-4-carbonyl)-2,3,4,9-tetrahydro-1H-carbazol-3-yl]urea (CID 155680800) is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[8-fluoro-5-(morpholine-4-carbonyl)-2,3,4,9-tetrahydro-1H-carbazol-3-yl]urea.

What is the SMILES notation for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[8-fluoro-5-(morpholine-4-carbonyl)-2,3,4,9-tetrahydro-1H-carbazol-3-yl]urea?

The canonical SMILES for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[8-fluoro-5-(morpholine-4-carbonyl)-2,3,4,9-tetrahydro-1H-carbazol-3-yl]urea is O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)NC1CCc2[nH]c3c(F)ccc(C(=O)N4CCOCC4)c3c2C1.

What is the InChIKey of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[8-fluoro-5-(morpholine-4-carbonyl)-2,3,4,9-tetrahydro-1H-carbazol-3-yl]urea?

The InChIKey is JYXSRINXGBLHJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClF4N4O3/c26-18-4-1-14(12-17(18)25(28,29)30)32-24(36)31-13-2-6-20-16(11-13)21-15(3-5-19(27)22(21)33-20)23(35)34-7-9-37-10-8-34/h1,3-5,12-13,33H,2,6-11H2,(H2,31,32,36).

What are the key properties of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[8-fluoro-5-(morpholine-4-carbonyl)-2,3,4,9-tetrahydro-1H-carbazol-3-yl]urea?

1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[8-fluoro-5-(morpholine-4-carbonyl)-2,3,4,9-tetrahydro-1H-carbazol-3-yl]urea has a molecular weight of 538.93 g/mol, XLogP of 5.13, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[8-fluoro-5-(morpholine-4-carbonyl)-2,3,4,9-tetrahydro-1H-carbazol-3-yl]urea is sourced from PubChem (CID 155680800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).