N-[3-[1-[2-[(2R,3S)-2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholin-4-yl]-2-oxoethyl]-3,6-dihydro-2H-pyridin-4-yl]-1H-indol-5-yl]-4-fluorobenzamide

C42H36F8N4O4 — CID 15857965

IUPACN-[3-[1-[2-[(2R,3S)-2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholin-4-yl]-2-oxoethyl]-3,6-dihydro-2H-pyridin-4-yl]-1H-indol-5-yl]-4-fluorobenzamide
SMILESCC(O[C@H]1OCCN(C(=O)CN2CC=C(c3c[nH]c4ccc(NC(=O)c5ccc(F)cc5)cc34)CC2)[C@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C42H36F8N4O4/c1-24(28-18-29(41(45,46)47)20-30(19-28)42(48,49)50)58-40-38(26-2-6-31(43)7-3-26)54(16-17-57-40)37(55)23-53-14-12-25(13-15-53)35-22-51-36-11-10-33(21-34(35)36)52-39(56)27-4-8-32(44)9-5-27/h2-12,18-22,24,38,40,51H,13-17,23H2,1H3,(H,52,56)/t24?,38-,40+/m0/s1
InChIKeyYFTPMAIDHHKKQD-WUUFLTTJSA-N
MW812.76 g/mol
LogP9.53
Rot. Bonds9

About N-[3-[1-[2-[(2R,3S)-2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholin-4-yl]-2-oxoethyl]-3,6-dihydro-2H-pyridin-4-yl]-1H-indol-5-yl]-4-fluorobenzamide

N-[3-[1-[2-[(2R,3S)-2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholin-4-yl]-2-oxoethyl]-3,6-dihydro-2H-pyridin-4-yl]-1H-indol-5-yl]-4-fluorobenzamide (PubChem CID 15857965) has the molecular formula C42H36F8N4O4 and a molecular weight of 812.76 g/mol. Its IUPAC name is N-[3-[1-[2-[(2R,3S)-2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholin-4-yl]-2-oxoethyl]-3,6-dihydro-2H-pyridin-4-yl]-1H-indol-5-yl]-4-fluorobenzamide.

Molecular Properties

Compound NameN-[3-[1-[2-[(2R,3S)-2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholin-4-yl]-2-oxoethyl]-3,6-dihydro-2H-pyridin-4-yl]-1H-indol-5-yl]-4-fluorobenzamide
PubChem CID15857965
Molecular FormulaC42H36F8N4O4
Molecular Weight812.76 g/mol
Exact Mass812.26
IUPAC NameN-[3-[1-[2-[(2R,3S)-2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholin-4-yl]-2-oxoethyl]-3,6-dihydro-2H-pyridin-4-yl]-1H-indol-5-yl]-4-fluorobenzamide
SMILESCC(O[C@H]1OCCN(C(=O)CN2CC=C(c3c[nH]c4ccc(NC(=O)c5ccc(F)cc5)cc34)CC2)[C@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C42H36F8N4O4/c1-24(28-18-29(41(45,46)47)20-30(19-28)42(48,49)50)58-40-38(26-2-6-31(43)7-3-26)54(16-17-57-40)37(55)23-53-14-12-25(13-15-53)35-22-51-36-11-10-33(21-34(35)36)52-39(56)27-4-8-32(44)9-5-27/h2-12,18-22,24,38,40,51H,13-17,23H2,1H3,(H,52,56)/t24?,38-,40+/m0/s1
InChIKeyYFTPMAIDHHKKQD-WUUFLTTJSA-N
XLogP9.53
TPSA86.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500812.76
LogP ≤ 59.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[3-[1-[2-[(2R,3S)-2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholin-4-yl]-2-oxoethyl]-3,6-dihydro-2H-pyridin-4-yl]-1H-indol-5-yl]-4-fluorobenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[1-[2-[(2R,3S)-2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholin-4-yl]-2-oxoethyl]-3,6-dihydro-2H-pyridin-4-yl]-1H-indol-5-yl]-4-fluorobenzamide?
The IUPAC name of N-[3-[1-[2-[(2R,3S)-2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholin-4-yl]-2-oxoethyl]-3,6-dihydro-2H-pyridin-4-yl]-1H-indol-5-yl]-4-fluorobenzamide (CID 15857965) is N-[3-[1-[2-[(2R,3S)-2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholin-4-yl]-2-oxoethyl]-3,6-dihydro-2H-pyridin-4-yl]-1H-indol-5-yl]-4-fluorobenzamide.
What is the SMILES notation for N-[3-[1-[2-[(2R,3S)-2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholin-4-yl]-2-oxoethyl]-3,6-dihydro-2H-pyridin-4-yl]-1H-indol-5-yl]-4-fluorobenzamide?
The canonical SMILES for N-[3-[1-[2-[(2R,3S)-2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholin-4-yl]-2-oxoethyl]-3,6-dihydro-2H-pyridin-4-yl]-1H-indol-5-yl]-4-fluorobenzamide is CC(O[C@H]1OCCN(C(=O)CN2CC=C(c3c[nH]c4ccc(NC(=O)c5ccc(F)cc5)cc34)CC2)[C@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of N-[3-[1-[2-[(2R,3S)-2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholin-4-yl]-2-oxoethyl]-3,6-dihydro-2H-pyridin-4-yl]-1H-indol-5-yl]-4-fluorobenzamide?
The InChIKey is YFTPMAIDHHKKQD-WUUFLTTJSA-N. The full InChI is InChI=1S/C42H36F8N4O4/c1-24(28-18-29(41(45,46)47)20-30(19-28)42(48,49)50)58-40-38(26-2-6-31(43)7-3-26)54(16-17-57-40)37(55)23-53-14-12-25(13-15-53)35-22-51-36-11-10-33(21-34(35)36)52-39(56)27-4-8-32(44)9-5-27/h2-12,18-22,24,38,40,51H,13-17,23H2,1H3,(H,52,56)/t24?,38-,40+/m0/s1.
What are the key properties of N-[3-[1-[2-[(2R,3S)-2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholin-4-yl]-2-oxoethyl]-3,6-dihydro-2H-pyridin-4-yl]-1H-indol-5-yl]-4-fluorobenzamide?
N-[3-[1-[2-[(2R,3S)-2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholin-4-yl]-2-oxoethyl]-3,6-dihydro-2H-pyridin-4-yl]-1H-indol-5-yl]-4-fluorobenzamide has a molecular weight of 812.76 g/mol, XLogP of 9.53, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1-[2-[(2R,3S)-2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholin-4-yl]-2-oxoethyl]-3,6-dihydro-2H-pyridin-4-yl]-1H-indol-5-yl]-4-fluorobenzamide is sourced from PubChem (CID 15857965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).