6-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-N-(1,3-dihydroxypropan-2-yl)-6,7,8,9-tetrahydro-5H-carbazole-2-carboxamide

C24H24ClF3N4O4 — CID 155680803

IUPAC6-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-N-(1,3-dihydroxypropan-2-yl)-6,7,8,9-tetrahydro-5H-carbazole-2-carboxamide
SMILESO=C(Nc1ccc(Cl)c(C(F)(F)F)c1)NC1CCc2[nH]c3cc(C(=O)NC(CO)CO)ccc3c2C1
InChIInChI=1S/C24H24ClF3N4O4/c25-19-5-2-14(9-18(19)24(26,27)28)31-23(36)30-13-3-6-20-17(8-13)16-4-1-12(7-21(16)32-20)22(35)29-15(10-33)11-34/h1-2,4-5,7,9,13,15,32-34H,3,6,8,10-11H2,(H,29,35)(H2,30,31,36)
InChIKeyWRUAIASMJFCWSL-UHFFFAOYSA-N
MW524.93 g/mol
LogP3.60
Rot. Bonds6

About 6-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-N-(1,3-dihydroxypropan-2-yl)-6,7,8,9-tetrahydro-5H-carbazole-2-carboxamide

6-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-N-(1,3-dihydroxypropan-2-yl)-6,7,8,9-tetrahydro-5H-carbazole-2-carboxamide (PubChem CID 155680803) has the molecular formula C24H24ClF3N4O4 and a molecular weight of 524.93 g/mol. Its IUPAC name is 6-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-N-(1,3-dihydroxypropan-2-yl)-6,7,8,9-tetrahydro-5H-carbazole-2-carboxamide.

Molecular Properties

Compound Name6-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-N-(1,3-dihydroxypropan-2-yl)-6,7,8,9-tetrahydro-5H-carbazole-2-carboxamide
PubChem CID155680803
Molecular FormulaC24H24ClF3N4O4
Molecular Weight524.93 g/mol
Exact Mass524.14
IUPAC Name6-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-N-(1,3-dihydroxypropan-2-yl)-6,7,8,9-tetrahydro-5H-carbazole-2-carboxamide
SMILESO=C(Nc1ccc(Cl)c(C(F)(F)F)c1)NC1CCc2[nH]c3cc(C(=O)NC(CO)CO)ccc3c2C1
InChIInChI=1S/C24H24ClF3N4O4/c25-19-5-2-14(9-18(19)24(26,27)28)31-23(36)30-13-3-6-20-17(8-13)16-4-1-12(7-21(16)32-20)22(35)29-15(10-33)11-34/h1-2,4-5,7,9,13,15,32-34H,3,6,8,10-11H2,(H,29,35)(H2,30,31,36)
InChIKeyWRUAIASMJFCWSL-UHFFFAOYSA-N
XLogP3.60
TPSA126.48 Ų
H-Bond Donors6
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.93
LogP ≤ 53.60
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

1-(6-bromo-2,3,4,9-tetrahydro-1H-carbazol-3-yl)-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
CID 155680779
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[7-(1-methylpyrazol-4-yl)-2,3,4,9-tetrahydro-1H-carbazol-3-yl]urea
CID 155556142
N-[4-chloro-3-(trifluoromethyl)phenyl]-4-(cyclopropylcarbamoylamino)benzamide
CID 39899500
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[5-(morpholine-4-carbonyl)-2,3,4,9-tetrahydro-1H-carbazol-3-yl]urea
CID 155530720
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
2-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-N-cyclopropylacetamide
CID 84515951
N-[4-chloro-3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide
CID 100703046
2-N-[4-chloro-3-(trifluoromethyl)phenyl]-4-N-cyclopropylpyridine-2,4-dicarboxamide
CID 109078576
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-ethenylurea
CID 108909133
1-(6-methoxy-2,3,4,9-tetrahydro-1H-carbazol-3-yl)-3-phenylurea
CID 113097077
[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]cyclohexyl] 4-nitrobenzoate
CID 90084993
1-(6-chloro-2,3,4,9-tetrahydro-1H-carbazol-3-yl)-3-propan-2-ylurea
CID 113096999

Frequently Asked Questions

What is the IUPAC name of 6-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-N-(1,3-dihydroxypropan-2-yl)-6,7,8,9-tetrahydro-5H-carbazole-2-carboxamide?
The IUPAC name of 6-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-N-(1,3-dihydroxypropan-2-yl)-6,7,8,9-tetrahydro-5H-carbazole-2-carboxamide (CID 155680803) is 6-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-N-(1,3-dihydroxypropan-2-yl)-6,7,8,9-tetrahydro-5H-carbazole-2-carboxamide.
What is the SMILES notation for 6-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-N-(1,3-dihydroxypropan-2-yl)-6,7,8,9-tetrahydro-5H-carbazole-2-carboxamide?
The canonical SMILES for 6-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-N-(1,3-dihydroxypropan-2-yl)-6,7,8,9-tetrahydro-5H-carbazole-2-carboxamide is O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)NC1CCc2[nH]c3cc(C(=O)NC(CO)CO)ccc3c2C1.
What is the InChIKey of 6-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-N-(1,3-dihydroxypropan-2-yl)-6,7,8,9-tetrahydro-5H-carbazole-2-carboxamide?
The InChIKey is WRUAIASMJFCWSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClF3N4O4/c25-19-5-2-14(9-18(19)24(26,27)28)31-23(36)30-13-3-6-20-17(8-13)16-4-1-12(7-21(16)32-20)22(35)29-15(10-33)11-34/h1-2,4-5,7,9,13,15,32-34H,3,6,8,10-11H2,(H,29,35)(H2,30,31,36).
What are the key properties of 6-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-N-(1,3-dihydroxypropan-2-yl)-6,7,8,9-tetrahydro-5H-carbazole-2-carboxamide?
6-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-N-(1,3-dihydroxypropan-2-yl)-6,7,8,9-tetrahydro-5H-carbazole-2-carboxamide has a molecular weight of 524.93 g/mol, XLogP of 3.60, 6 rotatable bonds, 6 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-N-(1,3-dihydroxypropan-2-yl)-6,7,8,9-tetrahydro-5H-carbazole-2-carboxamide is sourced from PubChem (CID 155680803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).