(3-fluoro-4-propan-2-yloxyphenyl)-[(3S)-3-methyl-6-(trifluoromethyl)spiro[3,4-dihydro-2H-pyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone;molecular hydrogen

C23H29F4N3O2 — CID 158706049

IUPAC(3-fluoro-4-propan-2-yloxyphenyl)-[(3S)-3-methyl-6-(trifluoromethyl)spiro[3,4-dihydro-2H-pyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone;molecular hydrogen
SMILESCC(C)Oc1ccc(C(=O)N2CCC3(CC2)N[C@@H](C)Cn2c(C(F)(F)F)ccc23)cc1F.[H][H]
InChIInChI=1S/C23H27F4N3O2.H2/c1-14(2)32-18-5-4-16(12-17(18)24)21(31)29-10-8-22(9-11-29)19-6-7-20(23(25,26)27)30(19)13-15(3)28-22;/h4-7,12,14-15,28H,8-11,13H2,1-3H3;1H/t15-;/m0./s1
InChIKeyIICWDNYTCQTVAQ-RSAXXLAASA-N
MW455.50 g/mol
LogP4.80
Rot. Bonds3

About (3-fluoro-4-propan-2-yloxyphenyl)-[(3S)-3-methyl-6-(trifluoromethyl)spiro[3,4-dihydro-2H-pyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone;molecular hydrogen

(3-fluoro-4-propan-2-yloxyphenyl)-[(3S)-3-methyl-6-(trifluoromethyl)spiro[3,4-dihydro-2H-pyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone;molecular hydrogen (PubChem CID 158706049) has the molecular formula C23H29F4N3O2 and a molecular weight of 455.50 g/mol. Its IUPAC name is (3-fluoro-4-propan-2-yloxyphenyl)-[(3S)-3-methyl-6-(trifluoromethyl)spiro[3,4-dihydro-2H-pyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone;molecular hydrogen.

Molecular Properties

Compound Name(3-fluoro-4-propan-2-yloxyphenyl)-[(3S)-3-methyl-6-(trifluoromethyl)spiro[3,4-dihydro-2H-pyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone;molecular hydrogen
PubChem CID158706049
Molecular FormulaC23H29F4N3O2
Molecular Weight455.50 g/mol
Exact Mass455.22
IUPAC Name(3-fluoro-4-propan-2-yloxyphenyl)-[(3S)-3-methyl-6-(trifluoromethyl)spiro[3,4-dihydro-2H-pyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone;molecular hydrogen
SMILESCC(C)Oc1ccc(C(=O)N2CCC3(CC2)N[C@@H](C)Cn2c(C(F)(F)F)ccc23)cc1F.[H][H]
InChIInChI=1S/C23H27F4N3O2.H2/c1-14(2)32-18-5-4-16(12-17(18)24)21(31)29-10-8-22(9-11-29)19-6-7-20(23(25,26)27)30(19)13-15(3)28-22;/h4-7,12,14-15,28H,8-11,13H2,1-3H3;1H/t15-;/m0./s1
InChIKeyIICWDNYTCQTVAQ-RSAXXLAASA-N
XLogP4.80
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.50
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3-methoxy-4-propan-2-yloxyphenyl)-[(3S)-3-methyl-6-(trifluoromethyl)spiro[3,4-dihydro-2H-pyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone;molecular hydrogen
CID 159384303
(3-methyl-4-propan-2-yloxyphenyl)-[6-(trifluoromethyl)spiro[3,4-dihydro-2H-pyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone;molecular hydrogen
CID 159557086
(3-methoxy-4-propan-2-yloxyphenyl)-[6-(trifluoromethyl)spiro[3,4-dihydro-2H-pyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone
CID 59053851
(4-tert-butylsulfonylphenyl)-[2-methyl-6-(1-methylcyclopropanecarbonyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone;[2-cyclopropyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]-(3-methoxy-4-propan-2-yloxyphenyl)methanone;(3-fluoro-4-propan-2-yloxyphenyl)-[3-methyl-6-(trifluoromethyl)spiro[3,4-dihydro-2H-pyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone;molecular hydrogen;2,2,2-trifluoro-1-[1'-[4-(2-hydroxy-2-methylpropyl)benzoyl]-2-methylspiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]ethanone
CID 158822100
[2-cyclopropyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]-(3-methoxy-4-propan-2-yloxyphenyl)methanone
CID 59054102
[4-[(2R)-butan-2-yl]oxy-3-methoxyphenyl]-[6-(trifluoromethyl)spiro[3,4-dihydro-2H-pyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone
CID 59053791
(3-fluoro-4-propan-2-yloxyphenyl)-(6-phenyl-3-azabicyclo[4.1.0]heptan-3-yl)methanone
CID 87055926
(6-chloro-2-methylspiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl)-(3-methoxy-4-propan-2-yloxyphenyl)methanone;molecular hydrogen;2,2,2-trifluoro-1-[1'-(3-fluoro-4-propan-2-yloxybenzoyl)-3,3-dimethylspiro[2,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]ethanone;2,2,2-trifluoro-1-[2-methyl-1'-(4-propan-2-yloxybenzoyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]ethanone
CID 159889176
[(2'R)-2,2'-dimethyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]-(3-methoxy-4-propan-2-yloxyphenyl)methanone
CID 118188295
(3-methoxy-4-propan-2-yloxyphenyl)-[4-methyl-4-[1-[2-(2,2,2-trifluoroethylamino)ethyl]-5-(trifluoromethyl)pyrrol-2-yl]piperidin-1-yl]methanone
CID 162544223
(4-tert-butylsulfonylphenyl)-[2-methyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone;[4-(2-hydroxyethoxy)-3-methoxyphenyl]-[2-methyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone;molecular hydrogen;2,2,2-trifluoro-1-[(3S)-1'-(3-fluoro-4-propan-2-yloxybenzoyl)-2,3-dimethylspiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]ethanone;2,2,2-trifluoro-1-[2,4,4-trimethyl-1'-(3-methyl-4-propan-2-yloxybenzoyl)spiro[3H-pyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]ethanone
CID 158530497
[8-chloro-2-methyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]-(3-methoxy-4-propan-2-yloxyphenyl)methanone
CID 59053907

Frequently Asked Questions

What is the IUPAC name of (3-fluoro-4-propan-2-yloxyphenyl)-[(3S)-3-methyl-6-(trifluoromethyl)spiro[3,4-dihydro-2H-pyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone;molecular hydrogen?
The IUPAC name of (3-fluoro-4-propan-2-yloxyphenyl)-[(3S)-3-methyl-6-(trifluoromethyl)spiro[3,4-dihydro-2H-pyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone;molecular hydrogen (CID 158706049) is (3-fluoro-4-propan-2-yloxyphenyl)-[(3S)-3-methyl-6-(trifluoromethyl)spiro[3,4-dihydro-2H-pyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone;molecular hydrogen.
What is the SMILES notation for (3-fluoro-4-propan-2-yloxyphenyl)-[(3S)-3-methyl-6-(trifluoromethyl)spiro[3,4-dihydro-2H-pyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone;molecular hydrogen?
The canonical SMILES for (3-fluoro-4-propan-2-yloxyphenyl)-[(3S)-3-methyl-6-(trifluoromethyl)spiro[3,4-dihydro-2H-pyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone;molecular hydrogen is CC(C)Oc1ccc(C(=O)N2CCC3(CC2)N[C@@H](C)Cn2c(C(F)(F)F)ccc23)cc1F.[H][H].
What is the InChIKey of (3-fluoro-4-propan-2-yloxyphenyl)-[(3S)-3-methyl-6-(trifluoromethyl)spiro[3,4-dihydro-2H-pyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone;molecular hydrogen?
The InChIKey is IICWDNYTCQTVAQ-RSAXXLAASA-N. The full InChI is InChI=1S/C23H27F4N3O2.H2/c1-14(2)32-18-5-4-16(12-17(18)24)21(31)29-10-8-22(9-11-29)19-6-7-20(23(25,26)27)30(19)13-15(3)28-22;/h4-7,12,14-15,28H,8-11,13H2,1-3H3;1H/t15-;/m0./s1.
What are the key properties of (3-fluoro-4-propan-2-yloxyphenyl)-[(3S)-3-methyl-6-(trifluoromethyl)spiro[3,4-dihydro-2H-pyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone;molecular hydrogen?
(3-fluoro-4-propan-2-yloxyphenyl)-[(3S)-3-methyl-6-(trifluoromethyl)spiro[3,4-dihydro-2H-pyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone;molecular hydrogen has a molecular weight of 455.50 g/mol, XLogP of 4.80, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluoro-4-propan-2-yloxyphenyl)-[(3S)-3-methyl-6-(trifluoromethyl)spiro[3,4-dihydro-2H-pyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone;molecular hydrogen is sourced from PubChem (CID 158706049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).