3-[4-[2,3-dihydroxypropyl-[4-(1H-indol-3-yl)piperidin-1-yl]amino]piperidin-1-yl]-1-(3,4,5-trifluorophenyl)prop-2-en-1-one

C30H35F3N4O3 — CID 67080706

IUPAC3-[4-[2,3-dihydroxypropyl-[4-(1H-indol-3-yl)piperidin-1-yl]amino]piperidin-1-yl]-1-(3,4,5-trifluorophenyl)prop-2-en-1-one
SMILESO=C(C=CN1CCC(N(CC(O)CO)N2CCC(c3c[nH]c4ccccc34)CC2)CC1)c1cc(F)c(F)c(F)c1
InChIInChI=1S/C30H35F3N4O3/c31-26-15-21(16-27(32)30(26)33)29(40)9-12-35-10-7-22(8-11-35)37(18-23(39)19-38)36-13-5-20(6-14-36)25-17-34-28-4-2-1-3-24(25)28/h1-4,9,12,15-17,20,22-23,34,38-39H,5-8,10-11,13-14,18-19H2
InChIKeyBAKUXPOUHYOTTP-UHFFFAOYSA-N
MW556.63 g/mol
LogP4.20
Rot. Bonds9

About 3-[4-[2,3-dihydroxypropyl-[4-(1H-indol-3-yl)piperidin-1-yl]amino]piperidin-1-yl]-1-(3,4,5-trifluorophenyl)prop-2-en-1-one

3-[4-[2,3-dihydroxypropyl-[4-(1H-indol-3-yl)piperidin-1-yl]amino]piperidin-1-yl]-1-(3,4,5-trifluorophenyl)prop-2-en-1-one (PubChem CID 67080706) has the molecular formula C30H35F3N4O3 and a molecular weight of 556.63 g/mol. Its IUPAC name is 3-[4-[2,3-dihydroxypropyl-[4-(1H-indol-3-yl)piperidin-1-yl]amino]piperidin-1-yl]-1-(3,4,5-trifluorophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name3-[4-[2,3-dihydroxypropyl-[4-(1H-indol-3-yl)piperidin-1-yl]amino]piperidin-1-yl]-1-(3,4,5-trifluorophenyl)prop-2-en-1-one
PubChem CID67080706
Molecular FormulaC30H35F3N4O3
Molecular Weight556.63 g/mol
Exact Mass556.27
IUPAC Name3-[4-[2,3-dihydroxypropyl-[4-(1H-indol-3-yl)piperidin-1-yl]amino]piperidin-1-yl]-1-(3,4,5-trifluorophenyl)prop-2-en-1-one
SMILESO=C(C=CN1CCC(N(CC(O)CO)N2CCC(c3c[nH]c4ccccc34)CC2)CC1)c1cc(F)c(F)c(F)c1
InChIInChI=1S/C30H35F3N4O3/c31-26-15-21(16-27(32)30(26)33)29(40)9-12-35-10-7-22(8-11-35)37(18-23(39)19-38)36-13-5-20(6-14-36)25-17-34-28-4-2-1-3-24(25)28/h1-4,9,12,15-17,20,22-23,34,38-39H,5-8,10-11,13-14,18-19H2
InChIKeyBAKUXPOUHYOTTP-UHFFFAOYSA-N
XLogP4.20
TPSA83.04 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.63
LogP ≤ 54.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 3-[4-[2,3-dihydroxypropyl-[4-(1H-indol-3-yl)piperidin-1-yl]amino]piperidin-1-yl]-1-(3,4,5-trifluorophenyl)prop-2-en-1-one with MolForge

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Related Compounds

3-[4-[3-hydroxy-2-[4-(1H-indol-3-yl)piperidin-1-yl]propyl]piperidin-1-yl]-1-(3,4,5-trifluorophenyl)prop-2-en-1-one
CID 69407582
3-[4-[1-[4-(5-fluoro-1H-indol-3-yl)piperidin-1-yl]-2-hydroxyethyl]piperidin-1-yl]-1-(3,4,5-trifluorophenyl)prop-2-en-1-one
CID 69402586
1-(3-chloro-5-fluorophenyl)-3-[4-hydroxy-4-[1-hydroxy-2-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]prop-2-en-1-one
CID 69417880
N-ethyl-4-(1H-indol-3-yl)-N-(1-methylpiperidin-4-yl)piperidin-1-amine
CID 143927617
1-(3,5-difluorophenyl)-3-[4-[2-[4-(5-fluoro-1H-indol-3-yl)piperidin-1-yl]-1-hydroxyethyl]-4-hydroxypiperidin-1-yl]prop-2-en-1-one
CID 69415912
2-[4-(1H-indol-3-yl)piperidin-1-yl]-2-[1-[N'-(3,4,5-trifluorobenzoyl)carbamimidoyl]piperidin-4-yl]acetic acid
CID 11678289
(E)-1-(3,4-dichlorophenyl)-3-[4-[1-[3-(1H-indol-3-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidin-1-yl]prop-2-en-1-one
CID 70167298
1-[4-[2-hydroxy-3-[4-(1H-indol-3-yl)piperidin-1-yl]propoxy]phenyl]ethanone
CID 17437228
N-[2-[4-(1H-indol-3-yl)piperidin-1-yl]-2-[1-[3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]ethyl]formamide
CID 154193945
2-(4-fluorophenyl)-1-[4-(1H-indol-3-yl)piperidin-1-yl]ethanone
CID 84559815
(E)-1-[4-[2-hydroxy-1-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 11606147
ethyl 2-fluoro-5-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]benzoate
CID 69411468

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2,3-dihydroxypropyl-[4-(1H-indol-3-yl)piperidin-1-yl]amino]piperidin-1-yl]-1-(3,4,5-trifluorophenyl)prop-2-en-1-one?
The IUPAC name of 3-[4-[2,3-dihydroxypropyl-[4-(1H-indol-3-yl)piperidin-1-yl]amino]piperidin-1-yl]-1-(3,4,5-trifluorophenyl)prop-2-en-1-one (CID 67080706) is 3-[4-[2,3-dihydroxypropyl-[4-(1H-indol-3-yl)piperidin-1-yl]amino]piperidin-1-yl]-1-(3,4,5-trifluorophenyl)prop-2-en-1-one.
What is the SMILES notation for 3-[4-[2,3-dihydroxypropyl-[4-(1H-indol-3-yl)piperidin-1-yl]amino]piperidin-1-yl]-1-(3,4,5-trifluorophenyl)prop-2-en-1-one?
The canonical SMILES for 3-[4-[2,3-dihydroxypropyl-[4-(1H-indol-3-yl)piperidin-1-yl]amino]piperidin-1-yl]-1-(3,4,5-trifluorophenyl)prop-2-en-1-one is O=C(C=CN1CCC(N(CC(O)CO)N2CCC(c3c[nH]c4ccccc34)CC2)CC1)c1cc(F)c(F)c(F)c1.
What is the InChIKey of 3-[4-[2,3-dihydroxypropyl-[4-(1H-indol-3-yl)piperidin-1-yl]amino]piperidin-1-yl]-1-(3,4,5-trifluorophenyl)prop-2-en-1-one?
The InChIKey is BAKUXPOUHYOTTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35F3N4O3/c31-26-15-21(16-27(32)30(26)33)29(40)9-12-35-10-7-22(8-11-35)37(18-23(39)19-38)36-13-5-20(6-14-36)25-17-34-28-4-2-1-3-24(25)28/h1-4,9,12,15-17,20,22-23,34,38-39H,5-8,10-11,13-14,18-19H2.
What are the key properties of 3-[4-[2,3-dihydroxypropyl-[4-(1H-indol-3-yl)piperidin-1-yl]amino]piperidin-1-yl]-1-(3,4,5-trifluorophenyl)prop-2-en-1-one?
3-[4-[2,3-dihydroxypropyl-[4-(1H-indol-3-yl)piperidin-1-yl]amino]piperidin-1-yl]-1-(3,4,5-trifluorophenyl)prop-2-en-1-one has a molecular weight of 556.63 g/mol, XLogP of 4.20, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2,3-dihydroxypropyl-[4-(1H-indol-3-yl)piperidin-1-yl]amino]piperidin-1-yl]-1-(3,4,5-trifluorophenyl)prop-2-en-1-one is sourced from PubChem (CID 67080706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).