(2R,4S)-4-fluoro-N-[5-[[4-(trifluoromethyl)phenyl]methoxy]-1H-indol-3-yl]bicyclo[3.1.1]heptane-2-carboxamide

C24H22F4N2O2 — CID 170059461

IUPAC(2R,4S)-4-fluoro-N-[5-[[4-(trifluoromethyl)phenyl]methoxy]-1H-indol-3-yl]bicyclo[3.1.1]heptane-2-carboxamide
SMILESO=C(Nc1c[nH]c2ccc(OCc3ccc(C(F)(F)F)cc3)cc12)[C@@H]1C[C@H](F)C2CC1C2
InChIInChI=1S/C24H22F4N2O2/c25-20-10-18(14-7-15(20)8-14)23(31)30-22-11-29-21-6-5-17(9-19(21)22)32-12-13-1-3-16(4-2-13)24(26,27)28/h1-6,9,11,14-15,18,20,29H,7-8,10,12H2,(H,30,31)/t14?,15?,18-,20+/m1/s1
InChIKeyZEXBUYHYAYJTMH-KUIQPFCPSA-N
MW446.44 g/mol
LogP6.09
Rot. Bonds5

About (2R,4S)-4-fluoro-N-[5-[[4-(trifluoromethyl)phenyl]methoxy]-1H-indol-3-yl]bicyclo[3.1.1]heptane-2-carboxamide

(2R,4S)-4-fluoro-N-[5-[[4-(trifluoromethyl)phenyl]methoxy]-1H-indol-3-yl]bicyclo[3.1.1]heptane-2-carboxamide (PubChem CID 170059461) has the molecular formula C24H22F4N2O2 and a molecular weight of 446.44 g/mol. Its IUPAC name is (2R,4S)-4-fluoro-N-[5-[[4-(trifluoromethyl)phenyl]methoxy]-1H-indol-3-yl]bicyclo[3.1.1]heptane-2-carboxamide.

Molecular Properties

Compound Name(2R,4S)-4-fluoro-N-[5-[[4-(trifluoromethyl)phenyl]methoxy]-1H-indol-3-yl]bicyclo[3.1.1]heptane-2-carboxamide
PubChem CID170059461
Molecular FormulaC24H22F4N2O2
Molecular Weight446.44 g/mol
Exact Mass446.16
IUPAC Name(2R,4S)-4-fluoro-N-[5-[[4-(trifluoromethyl)phenyl]methoxy]-1H-indol-3-yl]bicyclo[3.1.1]heptane-2-carboxamide
SMILESO=C(Nc1c[nH]c2ccc(OCc3ccc(C(F)(F)F)cc3)cc12)[C@@H]1C[C@H](F)C2CC1C2
InChIInChI=1S/C24H22F4N2O2/c25-20-10-18(14-7-15(20)8-14)23(31)30-22-11-29-21-6-5-17(9-19(21)22)32-12-13-1-3-16(4-2-13)24(26,27)28/h1-6,9,11,14-15,18,20,29H,7-8,10,12H2,(H,30,31)/t14?,15?,18-,20+/m1/s1
InChIKeyZEXBUYHYAYJTMH-KUIQPFCPSA-N
XLogP6.09
TPSA54.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.44
LogP ≤ 56.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-methyl-N-[5-[[4-(trifluoromethyl)phenyl]methoxy]-1H-indol-3-yl]bicyclo[2.1.1]hexane-2-carboxamide
CID 170059611
3,3-difluoro-N-[5-[[4-(trifluoromethyl)phenyl]methoxy]-1H-indol-3-yl]cyclobutane-1-carboxamide
CID 167468164
N-[5-[[4-(trifluoromethyl)phenyl]methoxy]-1H-indol-3-yl]spiro[2.3]hexane-2-carboxamide
CID 168986710
trans-(1S,2S)-2-methyl-N-[5-[2-[4-(trifluoromethyl)phenoxy]ethyl]-1H-indol-3-yl]cyclopropane-1-carboxamide
CID 167467793
3-methyl-N-[5-[2-[4-(trifluoromethyl)phenyl]ethoxy]-1H-indol-3-yl]cyclobutane-1-carboxamide
CID 167467588
N-[5-[[4-(trifluoromethyl)phenyl]methoxy]-1H-indol-3-yl]-1,3-thiazole-5-carboxamide
CID 168986863
(2R)-4-fluoro-N-[5-[[4-(trifluoromethyl)phenyl]methoxymethyl]-1H-indol-3-yl]bicyclo[2.1.1]hexane-2-carboxamide
CID 170059439
1-(2,2-difluoroethyl)-3-methyl-N-[5-[[4-(trifluoromethyl)phenyl]methoxy]-1H-indol-3-yl]azetidine-3-carboxamide
CID 167467668
1-(2,2,2-trifluoroethyl)-N-[5-[2-[4-(trifluoromethyl)phenyl]ethoxy]-1H-indol-3-yl]azetidine-3-carboxamide
CID 167468292
N-[5-[2-[4-(trifluoromethyl)phenoxy]ethyl]-1H-indol-3-yl]cyclobutanecarboxamide
CID 167467692
methylcyclobutane;N-[5-[[4-(trifluoromethyl)phenyl]methoxy]-1H-indol-3-yl]formamide
CID 167467992
4-methylcyclohexan-1-ol;N-[5-[[4-(trifluoromethyl)phenyl]methoxy]-1H-indol-3-yl]formamide
CID 167467744

Frequently Asked Questions

What is the IUPAC name of (2R,4S)-4-fluoro-N-[5-[[4-(trifluoromethyl)phenyl]methoxy]-1H-indol-3-yl]bicyclo[3.1.1]heptane-2-carboxamide?
The IUPAC name of (2R,4S)-4-fluoro-N-[5-[[4-(trifluoromethyl)phenyl]methoxy]-1H-indol-3-yl]bicyclo[3.1.1]heptane-2-carboxamide (CID 170059461) is (2R,4S)-4-fluoro-N-[5-[[4-(trifluoromethyl)phenyl]methoxy]-1H-indol-3-yl]bicyclo[3.1.1]heptane-2-carboxamide.
What is the SMILES notation for (2R,4S)-4-fluoro-N-[5-[[4-(trifluoromethyl)phenyl]methoxy]-1H-indol-3-yl]bicyclo[3.1.1]heptane-2-carboxamide?
The canonical SMILES for (2R,4S)-4-fluoro-N-[5-[[4-(trifluoromethyl)phenyl]methoxy]-1H-indol-3-yl]bicyclo[3.1.1]heptane-2-carboxamide is O=C(Nc1c[nH]c2ccc(OCc3ccc(C(F)(F)F)cc3)cc12)[C@@H]1C[C@H](F)C2CC1C2.
What is the InChIKey of (2R,4S)-4-fluoro-N-[5-[[4-(trifluoromethyl)phenyl]methoxy]-1H-indol-3-yl]bicyclo[3.1.1]heptane-2-carboxamide?
The InChIKey is ZEXBUYHYAYJTMH-KUIQPFCPSA-N. The full InChI is InChI=1S/C24H22F4N2O2/c25-20-10-18(14-7-15(20)8-14)23(31)30-22-11-29-21-6-5-17(9-19(21)22)32-12-13-1-3-16(4-2-13)24(26,27)28/h1-6,9,11,14-15,18,20,29H,7-8,10,12H2,(H,30,31)/t14?,15?,18-,20+/m1/s1.
What are the key properties of (2R,4S)-4-fluoro-N-[5-[[4-(trifluoromethyl)phenyl]methoxy]-1H-indol-3-yl]bicyclo[3.1.1]heptane-2-carboxamide?
(2R,4S)-4-fluoro-N-[5-[[4-(trifluoromethyl)phenyl]methoxy]-1H-indol-3-yl]bicyclo[3.1.1]heptane-2-carboxamide has a molecular weight of 446.44 g/mol, XLogP of 6.09, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-4-fluoro-N-[5-[[4-(trifluoromethyl)phenyl]methoxy]-1H-indol-3-yl]bicyclo[3.1.1]heptane-2-carboxamide is sourced from PubChem (CID 170059461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).