1-[[5-(3-fluorophenyl)-2-pyridinyl]methyl]piperazine;1,1,1,3,3,3-hexafluoropropan-2-ol;1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[5-(3-fluorophenyl)-2-pyridinyl]methyl]piperazine-1-carboxylate

C39H38F14N6O3 — CID 157137473

IUPAC1-[[5-(3-fluorophenyl)-2-pyridinyl]methyl]piperazine;1,1,1,3,3,3-hexafluoropropan-2-ol;1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[5-(3-fluorophenyl)-2-pyridinyl]methyl]piperazine-1-carboxylate
SMILESFc1cccc(-c2ccc(CN3CCNCC3)nc2)c1.O=C(OC(C(F)(F)F)C(F)(F)F)N1CCN(Cc2ccc(-c3cccc(F)c3)cn2)CC1.OC(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C20H18F7N3O2.C16H18FN3.C3H2F6O/c21-15-3-1-2-13(10-15)14-4-5-16(28-11-14)12-29-6-8-30(9-7-29)18(31)32-17(19(22,23)24)20(25,26)27;17-15-3-1-2-13(10-15)14-4-5-16(19-11-14)12-20-8-6-18-7-9-20;4-2(5,6)1(10)3(7,8)9/h1-5,10-11,17H,6-9,12H2;1-5,10-11,18H,6-9,12H2;1,10H
InChIKeyAJUDYGSCKLUXEX-UHFFFAOYSA-N
MW904.74 g/mol
LogP8.40
Rot. Bonds7

About 1-[[5-(3-fluorophenyl)-2-pyridinyl]methyl]piperazine;1,1,1,3,3,3-hexafluoropropan-2-ol;1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[5-(3-fluorophenyl)-2-pyridinyl]methyl]piperazine-1-carboxylate

1-[[5-(3-fluorophenyl)-2-pyridinyl]methyl]piperazine;1,1,1,3,3,3-hexafluoropropan-2-ol;1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[5-(3-fluorophenyl)-2-pyridinyl]methyl]piperazine-1-carboxylate (PubChem CID 157137473) has the molecular formula C39H38F14N6O3 and a molecular weight of 904.74 g/mol. Its IUPAC name is 1-[[5-(3-fluorophenyl)-2-pyridinyl]methyl]piperazine;1,1,1,3,3,3-hexafluoropropan-2-ol;1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[5-(3-fluorophenyl)-2-pyridinyl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Name1-[[5-(3-fluorophenyl)-2-pyridinyl]methyl]piperazine;1,1,1,3,3,3-hexafluoropropan-2-ol;1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[5-(3-fluorophenyl)-2-pyridinyl]methyl]piperazine-1-carboxylate
PubChem CID157137473
Molecular FormulaC39H38F14N6O3
Molecular Weight904.74 g/mol
Exact Mass904.28
IUPAC Name1-[[5-(3-fluorophenyl)-2-pyridinyl]methyl]piperazine;1,1,1,3,3,3-hexafluoropropan-2-ol;1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[5-(3-fluorophenyl)-2-pyridinyl]methyl]piperazine-1-carboxylate
SMILESFc1cccc(-c2ccc(CN3CCNCC3)nc2)c1.O=C(OC(C(F)(F)F)C(F)(F)F)N1CCN(Cc2ccc(-c3cccc(F)c3)cn2)CC1.OC(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C20H18F7N3O2.C16H18FN3.C3H2F6O/c21-15-3-1-2-13(10-15)14-4-5-16(28-11-14)12-29-6-8-30(9-7-29)18(31)32-17(19(22,23)24)20(25,26)27;17-15-3-1-2-13(10-15)14-4-5-16(19-11-14)12-20-8-6-18-7-9-20;4-2(5,6)1(10)3(7,8)9/h1-5,10-11,17H,6-9,12H2;1-5,10-11,18H,6-9,12H2;1,10H
InChIKeyAJUDYGSCKLUXEX-UHFFFAOYSA-N
XLogP8.40
TPSA94.06 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500904.74
LogP ≤ 58.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-[[5-(3-fluorophenyl)-2-pyridinyl]methyl]piperazine;1,1,1,3,3,3-hexafluoropropan-2-ol;1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[5-(3-fluorophenyl)-2-pyridinyl]methyl]piperazine-1-carboxylate with MolForge

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Related Compounds

1,1,1,3,3,3-Hexafluoropropan-2-yl 4-(dipyridin-3-ylmethyl)piperazine-1-carboxylate
CID 71656799
N-(1-benzylpiperidin-4-yl)-2-pyridin-3-yl-N-[[4-[5-[(pyridin-3-ylmethylamino)methyl]-2-pyridinyl]phenyl]methyl]acetamide;2,2,2-trifluoroacetic acid
CID 44536221
1-benzyl-N-[[4-[5-[(pyridin-3-ylmethylamino)methyl]-2-pyridinyl]phenyl]methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid
CID 44536403
Piperidin-4-ylmethyl 4-fluoro-4-(((2-(6-phenylpyridin-3-yl)cyclopropyl)amino)methyl) piperidine-1-carboxylate
CID 130453565
Piperidin-4-ylmethyl 4-fluoro-4-(((2-(6-(4-fluorophenyl) pyridin-3-yl)cyclopropyl)amino) methyl)piperidine-1-carboxylate
CID 130453608
Piperidin-4-ylmethyl 4-fluoro-4-(((2-(6-(3-(trifluoro-methyl)phenyl)pyridin-3-yl) cyclopropyl)amino)methyl) piperidine-1-carboxylate
CID 130453609
2-[bis(pyridin-2-ylmethyl)amino]ethyl N-benzyl-N-[2-[3-(trifluoromethyl)anilino]phenyl]carbamate
CID 49856249
Tert-butyl 4-[(5-fluoro-2-pyridinyl)-(pyridin-3-ylmethylamino)methyl]piperidine-1-carboxylate
CID 58793939
(2S)-2-benzyl-4-[[6-[3-[4-(3-fluoroanilino)piperidin-1-yl]-3-oxoprop-1-enyl]-3-pyridinyl]methyl]-2-methylpiperazine-1-carboxylic acid
CID 67128051
4-((3,5-Dimethyl-pyridin-2-ylmethyl)-{3-[1-(4-fluoro-phenyl)-1-methyl-ethyl]-pyridin-2-ylmethyl}-amino)-piperidine-1-carboxylic acid tert-butyl ester
CID 67272166
4-fluoro-4-pyridin-2-yl-N-[[4-(trifluoromethyl)phenyl]methyl]piperidine-1-carboxamide;4-fluoro-4-pyridin-2-yl-N-[4-(trifluoromethyl)phenyl]piperidine-1-carboxamide
CID 87429646
1,1,1,3,3,3-Hexafluoropropan-2-yl 4-[[2-fluoro-4-(2-methylpyridin-3-yl)phenyl]methyl]piperazine-1-carboxylate
CID 89677428

Frequently Asked Questions

What is the IUPAC name of 1-[[5-(3-fluorophenyl)-2-pyridinyl]methyl]piperazine;1,1,1,3,3,3-hexafluoropropan-2-ol;1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[5-(3-fluorophenyl)-2-pyridinyl]methyl]piperazine-1-carboxylate?
The IUPAC name of 1-[[5-(3-fluorophenyl)-2-pyridinyl]methyl]piperazine;1,1,1,3,3,3-hexafluoropropan-2-ol;1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[5-(3-fluorophenyl)-2-pyridinyl]methyl]piperazine-1-carboxylate (CID 157137473) is 1-[[5-(3-fluorophenyl)-2-pyridinyl]methyl]piperazine;1,1,1,3,3,3-hexafluoropropan-2-ol;1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[5-(3-fluorophenyl)-2-pyridinyl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for 1-[[5-(3-fluorophenyl)-2-pyridinyl]methyl]piperazine;1,1,1,3,3,3-hexafluoropropan-2-ol;1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[5-(3-fluorophenyl)-2-pyridinyl]methyl]piperazine-1-carboxylate?
The canonical SMILES for 1-[[5-(3-fluorophenyl)-2-pyridinyl]methyl]piperazine;1,1,1,3,3,3-hexafluoropropan-2-ol;1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[5-(3-fluorophenyl)-2-pyridinyl]methyl]piperazine-1-carboxylate is Fc1cccc(-c2ccc(CN3CCNCC3)nc2)c1.O=C(OC(C(F)(F)F)C(F)(F)F)N1CCN(Cc2ccc(-c3cccc(F)c3)cn2)CC1.OC(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1-[[5-(3-fluorophenyl)-2-pyridinyl]methyl]piperazine;1,1,1,3,3,3-hexafluoropropan-2-ol;1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[5-(3-fluorophenyl)-2-pyridinyl]methyl]piperazine-1-carboxylate?
The InChIKey is AJUDYGSCKLUXEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F7N3O2.C16H18FN3.C3H2F6O/c21-15-3-1-2-13(10-15)14-4-5-16(28-11-14)12-29-6-8-30(9-7-29)18(31)32-17(19(22,23)24)20(25,26)27;17-15-3-1-2-13(10-15)14-4-5-16(19-11-14)12-20-8-6-18-7-9-20;4-2(5,6)1(10)3(7,8)9/h1-5,10-11,17H,6-9,12H2;1-5,10-11,18H,6-9,12H2;1,10H.
What are the key properties of 1-[[5-(3-fluorophenyl)-2-pyridinyl]methyl]piperazine;1,1,1,3,3,3-hexafluoropropan-2-ol;1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[5-(3-fluorophenyl)-2-pyridinyl]methyl]piperazine-1-carboxylate?
1-[[5-(3-fluorophenyl)-2-pyridinyl]methyl]piperazine;1,1,1,3,3,3-hexafluoropropan-2-ol;1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[5-(3-fluorophenyl)-2-pyridinyl]methyl]piperazine-1-carboxylate has a molecular weight of 904.74 g/mol, XLogP of 8.40, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(3-fluorophenyl)-2-pyridinyl]methyl]piperazine;1,1,1,3,3,3-hexafluoropropan-2-ol;1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[5-(3-fluorophenyl)-2-pyridinyl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 157137473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).