[2-(4,4-difluoropiperidine-1-carbonyl)-1-[3-(trifluoromethyl)phenyl]indol-5-yl]-[3-(dimethylamino)pyrrolidin-1-yl]methanone

C28H29F5N4O2 — CID 68682745

IUPAC[2-(4,4-difluoropiperidine-1-carbonyl)-1-[3-(trifluoromethyl)phenyl]indol-5-yl]-[3-(dimethylamino)pyrrolidin-1-yl]methanone
SMILESCN(C)C1CCN(C(=O)c2ccc3c(c2)cc(C(=O)N2CCC(F)(F)CC2)n3-c2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C28H29F5N4O2/c1-34(2)22-8-11-36(17-22)25(38)18-6-7-23-19(14-18)15-24(26(39)35-12-9-27(29,30)10-13-35)37(23)21-5-3-4-20(16-21)28(31,32)33/h3-7,14-16,22H,8-13,17H2,1-2H3
InChIKeyQFWCHKZJXGNXMP-UHFFFAOYSA-N
MW548.56 g/mol
LogP5.30
Rot. Bonds4

About [2-(4,4-difluoropiperidine-1-carbonyl)-1-[3-(trifluoromethyl)phenyl]indol-5-yl]-[3-(dimethylamino)pyrrolidin-1-yl]methanone

[2-(4,4-difluoropiperidine-1-carbonyl)-1-[3-(trifluoromethyl)phenyl]indol-5-yl]-[3-(dimethylamino)pyrrolidin-1-yl]methanone (PubChem CID 68682745) has the molecular formula C28H29F5N4O2 and a molecular weight of 548.56 g/mol. Its IUPAC name is [2-(4,4-difluoropiperidine-1-carbonyl)-1-[3-(trifluoromethyl)phenyl]indol-5-yl]-[3-(dimethylamino)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[2-(4,4-difluoropiperidine-1-carbonyl)-1-[3-(trifluoromethyl)phenyl]indol-5-yl]-[3-(dimethylamino)pyrrolidin-1-yl]methanone
PubChem CID68682745
Molecular FormulaC28H29F5N4O2
Molecular Weight548.56 g/mol
Exact Mass548.22
IUPAC Name[2-(4,4-difluoropiperidine-1-carbonyl)-1-[3-(trifluoromethyl)phenyl]indol-5-yl]-[3-(dimethylamino)pyrrolidin-1-yl]methanone
SMILESCN(C)C1CCN(C(=O)c2ccc3c(c2)cc(C(=O)N2CCC(F)(F)CC2)n3-c2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C28H29F5N4O2/c1-34(2)22-8-11-36(17-22)25(38)18-6-7-23-19(14-18)15-24(26(39)35-12-9-27(29,30)10-13-35)37(23)21-5-3-4-20(16-21)28(31,32)33/h3-7,14-16,22H,8-13,17H2,1-2H3
InChIKeyQFWCHKZJXGNXMP-UHFFFAOYSA-N
XLogP5.30
TPSA48.79 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.56
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-1-[3-(trifluoromethyl)phenyl]indol-5-yl]-(4-propan-2-ylpiperazin-1-yl)methanone
CID 24756984
[2-(4,4-difluoropiperidine-1-carbonyl)-1H-indol-5-yl]-[3-(dimethylamino)pyrrolidin-1-yl]methanone
CID 68680808
[3-(dimethylamino)pyrrolidin-1-yl]-[4-methyl-3-(trifluoromethyl)phenyl]methanone
CID 71166836
(4,4-difluoropiperidin-1-yl)-[1-(3-methoxyphenyl)-5-(1-propan-2-ylpiperidin-4-yl)oxyindol-2-yl]methanone
CID 16739480
[2-(4,4-difluoropiperidine-1-carbonyl)-1-propan-2-ylindol-5-yl]-(4-morpholin-4-ylpiperidin-1-yl)methanone
CID 68682524
4-[3-(dimethylamino)pyrrolidine-1-carbonyl]benzoic acid
CID 63175136
(4-propan-2-ylpiperidin-1-yl)-[3-(trifluoromethyl)phenyl]methanone
CID 21025548
[4-(1-aminoethyl)piperidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 63595842
[2-(1,1-dihydroxy-1,4-thiazinane-4-carbonyl)-1-propan-2-ylindol-5-yl]-[3-(dimethylamino)piperidin-1-yl]methanone
CID 174565317
(4-tert-butylphenyl)-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methanone
CID 121450401
4-[4-(dimethylamino)piperidine-1-carbonyl]-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide
CID 55644519
[4-(1-chloroethyl)piperidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 106839086

Frequently Asked Questions

What is the IUPAC name of [2-(4,4-difluoropiperidine-1-carbonyl)-1-[3-(trifluoromethyl)phenyl]indol-5-yl]-[3-(dimethylamino)pyrrolidin-1-yl]methanone?
The IUPAC name of [2-(4,4-difluoropiperidine-1-carbonyl)-1-[3-(trifluoromethyl)phenyl]indol-5-yl]-[3-(dimethylamino)pyrrolidin-1-yl]methanone (CID 68682745) is [2-(4,4-difluoropiperidine-1-carbonyl)-1-[3-(trifluoromethyl)phenyl]indol-5-yl]-[3-(dimethylamino)pyrrolidin-1-yl]methanone.
What is the SMILES notation for [2-(4,4-difluoropiperidine-1-carbonyl)-1-[3-(trifluoromethyl)phenyl]indol-5-yl]-[3-(dimethylamino)pyrrolidin-1-yl]methanone?
The canonical SMILES for [2-(4,4-difluoropiperidine-1-carbonyl)-1-[3-(trifluoromethyl)phenyl]indol-5-yl]-[3-(dimethylamino)pyrrolidin-1-yl]methanone is CN(C)C1CCN(C(=O)c2ccc3c(c2)cc(C(=O)N2CCC(F)(F)CC2)n3-c2cccc(C(F)(F)F)c2)C1.
What is the InChIKey of [2-(4,4-difluoropiperidine-1-carbonyl)-1-[3-(trifluoromethyl)phenyl]indol-5-yl]-[3-(dimethylamino)pyrrolidin-1-yl]methanone?
The InChIKey is QFWCHKZJXGNXMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F5N4O2/c1-34(2)22-8-11-36(17-22)25(38)18-6-7-23-19(14-18)15-24(26(39)35-12-9-27(29,30)10-13-35)37(23)21-5-3-4-20(16-21)28(31,32)33/h3-7,14-16,22H,8-13,17H2,1-2H3.
What are the key properties of [2-(4,4-difluoropiperidine-1-carbonyl)-1-[3-(trifluoromethyl)phenyl]indol-5-yl]-[3-(dimethylamino)pyrrolidin-1-yl]methanone?
[2-(4,4-difluoropiperidine-1-carbonyl)-1-[3-(trifluoromethyl)phenyl]indol-5-yl]-[3-(dimethylamino)pyrrolidin-1-yl]methanone has a molecular weight of 548.56 g/mol, XLogP of 5.30, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4,4-difluoropiperidine-1-carbonyl)-1-[3-(trifluoromethyl)phenyl]indol-5-yl]-[3-(dimethylamino)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 68682745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).