3-(2-chlorophenyl)-1-(4-fluorophenyl)-N-[(1S)-2-hydroxy-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]indole-6-carboxamide

C29H20ClF4N3O2 — CID 134521978

IUPAC3-(2-chlorophenyl)-1-(4-fluorophenyl)-N-[(1S)-2-hydroxy-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]indole-6-carboxamide
SMILESO=C(N[C@H](CO)c1ccc(C(F)(F)F)nc1)c1ccc2c(-c3ccccc3Cl)cn(-c3ccc(F)cc3)c2c1
InChIInChI=1S/C29H20ClF4N3O2/c30-24-4-2-1-3-21(24)23-15-37(20-9-7-19(31)8-10-20)26-13-17(5-11-22(23)26)28(39)36-25(16-38)18-6-12-27(35-14-18)29(32,33)34/h1-15,25,38H,16H2,(H,36,39)/t25-/m1/s1
InChIKeyBEDISZNVFNEWKM-RUZDIDTESA-N
MW553.94 g/mol
LogP6.97
Rot. Bonds6

About 3-(2-chlorophenyl)-1-(4-fluorophenyl)-N-[(1S)-2-hydroxy-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]indole-6-carboxamide

3-(2-chlorophenyl)-1-(4-fluorophenyl)-N-[(1S)-2-hydroxy-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]indole-6-carboxamide (PubChem CID 134521978) has the molecular formula C29H20ClF4N3O2 and a molecular weight of 553.94 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-1-(4-fluorophenyl)-N-[(1S)-2-hydroxy-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]indole-6-carboxamide.

Molecular Properties

Compound Name3-(2-chlorophenyl)-1-(4-fluorophenyl)-N-[(1S)-2-hydroxy-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]indole-6-carboxamide
PubChem CID134521978
Molecular FormulaC29H20ClF4N3O2
Molecular Weight553.94 g/mol
Exact Mass553.12
IUPAC Name3-(2-chlorophenyl)-1-(4-fluorophenyl)-N-[(1S)-2-hydroxy-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]indole-6-carboxamide
SMILESO=C(N[C@H](CO)c1ccc(C(F)(F)F)nc1)c1ccc2c(-c3ccccc3Cl)cn(-c3ccc(F)cc3)c2c1
InChIInChI=1S/C29H20ClF4N3O2/c30-24-4-2-1-3-21(24)23-15-37(20-9-7-19(31)8-10-20)26-13-17(5-11-22(23)26)28(39)36-25(16-38)18-6-12-27(35-14-18)29(32,33)34/h1-15,25,38H,16H2,(H,36,39)/t25-/m1/s1
InChIKeyBEDISZNVFNEWKM-RUZDIDTESA-N
XLogP6.97
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.94
LogP ≤ 56.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenyl)-1-(4-fluorophenyl)-N-[(1S)-2-hydroxy-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]indole-6-carboxamide?
The IUPAC name of 3-(2-chlorophenyl)-1-(4-fluorophenyl)-N-[(1S)-2-hydroxy-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]indole-6-carboxamide (CID 134521978) is 3-(2-chlorophenyl)-1-(4-fluorophenyl)-N-[(1S)-2-hydroxy-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]indole-6-carboxamide.
What is the SMILES notation for 3-(2-chlorophenyl)-1-(4-fluorophenyl)-N-[(1S)-2-hydroxy-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]indole-6-carboxamide?
The canonical SMILES for 3-(2-chlorophenyl)-1-(4-fluorophenyl)-N-[(1S)-2-hydroxy-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]indole-6-carboxamide is O=C(N[C@H](CO)c1ccc(C(F)(F)F)nc1)c1ccc2c(-c3ccccc3Cl)cn(-c3ccc(F)cc3)c2c1.
What is the InChIKey of 3-(2-chlorophenyl)-1-(4-fluorophenyl)-N-[(1S)-2-hydroxy-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]indole-6-carboxamide?
The InChIKey is BEDISZNVFNEWKM-RUZDIDTESA-N. The full InChI is InChI=1S/C29H20ClF4N3O2/c30-24-4-2-1-3-21(24)23-15-37(20-9-7-19(31)8-10-20)26-13-17(5-11-22(23)26)28(39)36-25(16-38)18-6-12-27(35-14-18)29(32,33)34/h1-15,25,38H,16H2,(H,36,39)/t25-/m1/s1.
What are the key properties of 3-(2-chlorophenyl)-1-(4-fluorophenyl)-N-[(1S)-2-hydroxy-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]indole-6-carboxamide?
3-(2-chlorophenyl)-1-(4-fluorophenyl)-N-[(1S)-2-hydroxy-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]indole-6-carboxamide has a molecular weight of 553.94 g/mol, XLogP of 6.97, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorophenyl)-1-(4-fluorophenyl)-N-[(1S)-2-hydroxy-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]indole-6-carboxamide is sourced from PubChem (CID 134521978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).