N-[(3-fluorophenyl)methyl]-11-(pyridin-4-ylmethyl)-8-oxa-3,11-diazaspiro[5.6]dodecane-3-carboxamide;bis(2,2,2-trifluoroacetic acid)

C27H31F7N4O6 — CID 155833299

IUPACN-[(3-fluorophenyl)methyl]-11-(pyridin-4-ylmethyl)-8-oxa-3,11-diazaspiro[5.6]dodecane-3-carboxamide;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(NCc1cccc(F)c1)N1CCC2(CC1)COCCN(Cc1ccncc1)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C23H29FN4O2.2C2HF3O2/c24-21-3-1-2-20(14-21)15-26-22(29)28-10-6-23(7-11-28)17-27(12-13-30-18-23)16-19-4-8-25-9-5-19;2*3-2(4,5)1(6)7/h1-5,8-9,14H,6-7,10-13,15-18H2,(H,26,29);2*(H,6,7)
InChIKeyJBCKVSIICANUEO-UHFFFAOYSA-N
MW640.55 g/mol
LogP4.31
Rot. Bonds4

About N-[(3-fluorophenyl)methyl]-11-(pyridin-4-ylmethyl)-8-oxa-3,11-diazaspiro[5.6]dodecane-3-carboxamide;bis(2,2,2-trifluoroacetic acid)

N-[(3-fluorophenyl)methyl]-11-(pyridin-4-ylmethyl)-8-oxa-3,11-diazaspiro[5.6]dodecane-3-carboxamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155833299) has the molecular formula C27H31F7N4O6 and a molecular weight of 640.55 g/mol. Its IUPAC name is N-[(3-fluorophenyl)methyl]-11-(pyridin-4-ylmethyl)-8-oxa-3,11-diazaspiro[5.6]dodecane-3-carboxamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound NameN-[(3-fluorophenyl)methyl]-11-(pyridin-4-ylmethyl)-8-oxa-3,11-diazaspiro[5.6]dodecane-3-carboxamide;bis(2,2,2-trifluoroacetic acid)
PubChem CID155833299
Molecular FormulaC27H31F7N4O6
Molecular Weight640.55 g/mol
Exact Mass640.21
IUPAC NameN-[(3-fluorophenyl)methyl]-11-(pyridin-4-ylmethyl)-8-oxa-3,11-diazaspiro[5.6]dodecane-3-carboxamide;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(NCc1cccc(F)c1)N1CCC2(CC1)COCCN(Cc1ccncc1)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C23H29FN4O2.2C2HF3O2/c24-21-3-1-2-20(14-21)15-26-22(29)28-10-6-23(7-11-28)17-27(12-13-30-18-23)16-19-4-8-25-9-5-19;2*3-2(4,5)1(6)7/h1-5,8-9,14H,6-7,10-13,15-18H2,(H,26,29);2*(H,6,7)
InChIKeyJBCKVSIICANUEO-UHFFFAOYSA-N
XLogP4.31
TPSA132.30 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500640.55
LogP ≤ 54.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze N-[(3-fluorophenyl)methyl]-11-(pyridin-4-ylmethyl)-8-oxa-3,11-diazaspiro[5.6]dodecane-3-carboxamide;bis(2,2,2-trifluoroacetic acid) with MolForge

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Related Compounds

(3,4-dimethylphenyl)-[11-(pyridin-4-ylmethyl)-8-oxa-3,11-diazaspiro[5.6]dodecan-3-yl]methanone;bis(2,2,2-trifluoroacetic acid)
CID 155856866
N-propan-2-yl-11-(pyridin-4-ylmethyl)-8-oxa-3,11-diazaspiro[5.6]dodecane-3-carboxamide
CID 155899912
(4-fluorophenyl)-[11-(pyridin-3-ylmethyl)-8-oxa-3,11-diazaspiro[5.6]dodecan-3-yl]methanone;2,2,2-trifluoroacetic acid
CID 171694300
3-(oxan-4-ylmethyl)-11-(pyridin-4-ylmethyl)-8-oxa-3,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid)
CID 171689870
8-(3-fluorophenyl)-4-(pyridin-4-ylmethyl)-1-oxa-4,8-diazaspiro[5.5]undecane;tris(2,2,2-trifluoroacetic acid)
CID 118747256
2-(dimethylamino)-1-[11-(pyridin-3-ylmethyl)-8-oxa-3,11-diazaspiro[5.6]dodecan-3-yl]ethanone;tris(2,2,2-trifluoroacetic acid)
CID 155857561
2-ethyl-1-[11-(pyridin-3-ylmethyl)-8-oxa-3,11-diazaspiro[5.6]dodecan-3-yl]butan-1-one;2,2,2-trifluoroacetic acid
CID 171692772
(2S,3S)-N-[(3-fluorophenyl)methyl]-3-hydroxy-2-(pyridin-4-ylmethyl)pyrrolidine-1-carboxamide;2,2,2-trifluoroacetic acid
CID 155832353
2-(dimethylamino)-1-[11-(pyridin-4-ylmethyl)-8-oxa-3,11-diazaspiro[5.6]dodecan-3-yl]ethanone
CID 97399466
1'-[(3-fluorophenyl)methyl]-N-(pyridin-4-ylmethyl)spiro[5,7-dihydropyrrolo[2,1-c][1,2,4]triazole-6,4'-piperidine]-3-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 155836435
8-N-[(3-fluorophenyl)methyl]-2-N-pyridin-3-yl-1-oxa-8-azaspiro[4.5]decane-2,8-dicarboxamide;2,2,2-trifluoroacetic acid
CID 155846938
3-ethylsulfonyl-11-(pyridin-3-ylmethyl)-8-oxa-3,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid)
CID 155857687

Frequently Asked Questions

What is the IUPAC name of N-[(3-fluorophenyl)methyl]-11-(pyridin-4-ylmethyl)-8-oxa-3,11-diazaspiro[5.6]dodecane-3-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of N-[(3-fluorophenyl)methyl]-11-(pyridin-4-ylmethyl)-8-oxa-3,11-diazaspiro[5.6]dodecane-3-carboxamide;bis(2,2,2-trifluoroacetic acid) (CID 155833299) is N-[(3-fluorophenyl)methyl]-11-(pyridin-4-ylmethyl)-8-oxa-3,11-diazaspiro[5.6]dodecane-3-carboxamide;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for N-[(3-fluorophenyl)methyl]-11-(pyridin-4-ylmethyl)-8-oxa-3,11-diazaspiro[5.6]dodecane-3-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for N-[(3-fluorophenyl)methyl]-11-(pyridin-4-ylmethyl)-8-oxa-3,11-diazaspiro[5.6]dodecane-3-carboxamide;bis(2,2,2-trifluoroacetic acid) is O=C(NCc1cccc(F)c1)N1CCC2(CC1)COCCN(Cc1ccncc1)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of N-[(3-fluorophenyl)methyl]-11-(pyridin-4-ylmethyl)-8-oxa-3,11-diazaspiro[5.6]dodecane-3-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is JBCKVSIICANUEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29FN4O2.2C2HF3O2/c24-21-3-1-2-20(14-21)15-26-22(29)28-10-6-23(7-11-28)17-27(12-13-30-18-23)16-19-4-8-25-9-5-19;2*3-2(4,5)1(6)7/h1-5,8-9,14H,6-7,10-13,15-18H2,(H,26,29);2*(H,6,7).
What are the key properties of N-[(3-fluorophenyl)methyl]-11-(pyridin-4-ylmethyl)-8-oxa-3,11-diazaspiro[5.6]dodecane-3-carboxamide;bis(2,2,2-trifluoroacetic acid)?
N-[(3-fluorophenyl)methyl]-11-(pyridin-4-ylmethyl)-8-oxa-3,11-diazaspiro[5.6]dodecane-3-carboxamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 640.55 g/mol, XLogP of 4.31, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-fluorophenyl)methyl]-11-(pyridin-4-ylmethyl)-8-oxa-3,11-diazaspiro[5.6]dodecane-3-carboxamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155833299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).