N-[3-[4-[[1-(2-hydroxy-3-methoxypropyl)piperidin-4-yl]amino]-1-(1,2,2-trifluoroethyl)indol-2-yl]phenyl]acetamide

C27H33F3N4O3 — CID 175459712

IUPACN-[3-[4-[[1-(2-hydroxy-3-methoxypropyl)piperidin-4-yl]amino]-1-(1,2,2-trifluoroethyl)indol-2-yl]phenyl]acetamide
SMILESCOCC(O)CN1CCC(Nc2cccc3c2cc(-c2cccc(NC(C)=O)c2)n3C(F)C(F)F)CC1
InChIInChI=1S/C27H33F3N4O3/c1-17(35)31-20-6-3-5-18(13-20)25-14-22-23(7-4-8-24(22)34(25)27(30)26(28)29)32-19-9-11-33(12-10-19)15-21(36)16-37-2/h3-8,13-14,19,21,26-27,32,36H,9-12,15-16H2,1-2H3,(H,31,35)
InChIKeyLUXBBASMLUDKAL-UHFFFAOYSA-N
MW518.58 g/mol
LogP4.88
Rot. Bonds10

About N-[3-[4-[[1-(2-hydroxy-3-methoxypropyl)piperidin-4-yl]amino]-1-(1,2,2-trifluoroethyl)indol-2-yl]phenyl]acetamide

N-[3-[4-[[1-(2-hydroxy-3-methoxypropyl)piperidin-4-yl]amino]-1-(1,2,2-trifluoroethyl)indol-2-yl]phenyl]acetamide (PubChem CID 175459712) has the molecular formula C27H33F3N4O3 and a molecular weight of 518.58 g/mol. Its IUPAC name is N-[3-[4-[[1-(2-hydroxy-3-methoxypropyl)piperidin-4-yl]amino]-1-(1,2,2-trifluoroethyl)indol-2-yl]phenyl]acetamide.

Molecular Properties

Compound NameN-[3-[4-[[1-(2-hydroxy-3-methoxypropyl)piperidin-4-yl]amino]-1-(1,2,2-trifluoroethyl)indol-2-yl]phenyl]acetamide
PubChem CID175459712
Molecular FormulaC27H33F3N4O3
Molecular Weight518.58 g/mol
Exact Mass518.25
IUPAC NameN-[3-[4-[[1-(2-hydroxy-3-methoxypropyl)piperidin-4-yl]amino]-1-(1,2,2-trifluoroethyl)indol-2-yl]phenyl]acetamide
SMILESCOCC(O)CN1CCC(Nc2cccc3c2cc(-c2cccc(NC(C)=O)c2)n3C(F)C(F)F)CC1
InChIInChI=1S/C27H33F3N4O3/c1-17(35)31-20-6-3-5-18(13-20)25-14-22-23(7-4-8-24(22)34(25)27(30)26(28)29)32-19-9-11-33(12-10-19)15-21(36)16-37-2/h3-8,13-14,19,21,26-27,32,36H,9-12,15-16H2,1-2H3,(H,31,35)
InChIKeyLUXBBASMLUDKAL-UHFFFAOYSA-N
XLogP4.88
TPSA78.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.58
LogP ≤ 54.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-[[1-(2-fluoroethyl)-2-methylindol-4-yl]amino]piperidin-1-yl]-3-methoxypropan-2-ol
CID 156712466
N-[4-[[[1-(2-hydroxy-3-methoxypropyl)piperidin-4-yl]amino]methyl]phenyl]acetamide
CID 71907092
N-[4-[[[1-[(2S)-2-hydroxy-3-methoxypropyl]piperidin-4-yl]amino]methyl]phenyl]acetamide
CID 97079220
sodium 4-[(1-methylpiperidin-4-yl)amino]-1-(1,2,2-trifluoroethyl)indole-2-carboxylate
CID 175459696
1-[4-[[1-[(2,2-difluorocyclopropyl)methyl]-2-[3-(2-methoxy-4-methylsulfanylanilino)prop-1-ynyl]indol-4-yl]amino]piperidin-1-yl]-3-methoxypropan-2-ol
CID 156712845
1-[4-[[2-[3-[4-(benzenesulfonyl)-2-methoxyanilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]-3-methoxypropan-2-ol
CID 156712163
4-[3-[4-[[1-(2,3-dihydroxypropyl)piperidin-4-yl]amino]-1-(1,1,3-trifluoropropan-2-yl)indol-2-yl]prop-2-ynylamino]-N-(2-hydroxyethyl)-3-methoxybenzenesulfonamide
CID 156712906
1-methoxy-3-[4-[[2-[3-[4-methylsulfanyl-2-(trifluoromethoxy)anilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]propan-2-ol
CID 156712587
1-methoxy-3-[4-[[2-[3-(4-methylsulfonyl-2-propoxyanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]propan-2-ol
CID 169283926
1-[1-[(2R)-2-hydroxybutyl]piperidin-4-yl]-3-(3-methylphenyl)urea
CID 97328121
1-[1-(2,2-difluoroethyl)pyrazol-4-yl]-3-[1-(2-hydroxy-3-methoxypropyl)piperidin-4-yl]urea
CID 126770316
N-[3-[1-hydroxy-2-(4-methylpiperidin-1-yl)ethyl]phenyl]acetamide
CID 82216344

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-[[1-(2-hydroxy-3-methoxypropyl)piperidin-4-yl]amino]-1-(1,2,2-trifluoroethyl)indol-2-yl]phenyl]acetamide?
The IUPAC name of N-[3-[4-[[1-(2-hydroxy-3-methoxypropyl)piperidin-4-yl]amino]-1-(1,2,2-trifluoroethyl)indol-2-yl]phenyl]acetamide (CID 175459712) is N-[3-[4-[[1-(2-hydroxy-3-methoxypropyl)piperidin-4-yl]amino]-1-(1,2,2-trifluoroethyl)indol-2-yl]phenyl]acetamide.
What is the SMILES notation for N-[3-[4-[[1-(2-hydroxy-3-methoxypropyl)piperidin-4-yl]amino]-1-(1,2,2-trifluoroethyl)indol-2-yl]phenyl]acetamide?
The canonical SMILES for N-[3-[4-[[1-(2-hydroxy-3-methoxypropyl)piperidin-4-yl]amino]-1-(1,2,2-trifluoroethyl)indol-2-yl]phenyl]acetamide is COCC(O)CN1CCC(Nc2cccc3c2cc(-c2cccc(NC(C)=O)c2)n3C(F)C(F)F)CC1.
What is the InChIKey of N-[3-[4-[[1-(2-hydroxy-3-methoxypropyl)piperidin-4-yl]amino]-1-(1,2,2-trifluoroethyl)indol-2-yl]phenyl]acetamide?
The InChIKey is LUXBBASMLUDKAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33F3N4O3/c1-17(35)31-20-6-3-5-18(13-20)25-14-22-23(7-4-8-24(22)34(25)27(30)26(28)29)32-19-9-11-33(12-10-19)15-21(36)16-37-2/h3-8,13-14,19,21,26-27,32,36H,9-12,15-16H2,1-2H3,(H,31,35).
What are the key properties of N-[3-[4-[[1-(2-hydroxy-3-methoxypropyl)piperidin-4-yl]amino]-1-(1,2,2-trifluoroethyl)indol-2-yl]phenyl]acetamide?
N-[3-[4-[[1-(2-hydroxy-3-methoxypropyl)piperidin-4-yl]amino]-1-(1,2,2-trifluoroethyl)indol-2-yl]phenyl]acetamide has a molecular weight of 518.58 g/mol, XLogP of 4.88, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-[[1-(2-hydroxy-3-methoxypropyl)piperidin-4-yl]amino]-1-(1,2,2-trifluoroethyl)indol-2-yl]phenyl]acetamide is sourced from PubChem (CID 175459712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).