[3,5-bis(trifluoromethyl)phenyl]-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone

C18H20F6N2O — CID 71884403

IUPAC[3,5-bis(trifluoromethyl)phenyl]-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
SMILESO=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCCC1CN1CCCC1
InChIInChI=1S/C18H20F6N2O/c19-17(20,21)13-8-12(9-14(10-13)18(22,23)24)16(27)26-7-3-4-15(26)11-25-5-1-2-6-25/h8-10,15H,1-7,11H2
InChIKeyPRIXXNOUECMGSZ-UHFFFAOYSA-N
MW394.36 g/mol
LogP4.42
Rot. Bonds3

About [3,5-bis(trifluoromethyl)phenyl]-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone

[3,5-bis(trifluoromethyl)phenyl]-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone (PubChem CID 71884403) has the molecular formula C18H20F6N2O and a molecular weight of 394.36 g/mol. Its IUPAC name is [3,5-bis(trifluoromethyl)phenyl]-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[3,5-bis(trifluoromethyl)phenyl]-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
PubChem CID71884403
Molecular FormulaC18H20F6N2O
Molecular Weight394.36 g/mol
Exact Mass394.15
IUPAC Name[3,5-bis(trifluoromethyl)phenyl]-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
SMILESO=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCCC1CN1CCCC1
InChIInChI=1S/C18H20F6N2O/c19-17(20,21)13-8-12(9-14(10-13)18(22,23)24)16(27)26-7-3-4-15(26)11-25-5-1-2-6-25/h8-10,15H,1-7,11H2
InChIKeyPRIXXNOUECMGSZ-UHFFFAOYSA-N
XLogP4.42
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.36
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

cyclopropyl-[4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]phenyl]methanone
CID 11965206
(4-bromophenyl)-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 11965129
(4-bromo-3-fluorophenyl)-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 11965285
[4-bromo-2-(trifluoromethyl)phenyl]-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 11964888
2-[1-[3-chloro-5-(trifluoromethyl)benzoyl]piperidin-2-yl]acetamide
CID 91649837
(3-aminophenyl)-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 119865869
(Z)-1-[(2S)-2-(piperidin-1-ylmethyl)pyrrolidin-1-yl]-3-[4-(trifluoromethyl)phenyl]but-2-en-1-one
CID 69356627
N-[3-[2-(aminomethyl)pyrrolidine-1-carbonyl]-5-(trifluoromethyl)phenyl]acetamide
CID 119632784
[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-[4-(4,4,4-trifluorobutoxy)phenyl]methanone
CID 11960424
methyl 2-[(2R)-1-[3-hydroxy-5-(trifluoromethyl)benzoyl]piperidin-2-yl]acetate
CID 166280266
[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-[4-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]phenyl]methanone
CID 11640613
(4-methoxyphenyl)-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 11529384

Frequently Asked Questions

What is the IUPAC name of [3,5-bis(trifluoromethyl)phenyl]-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone?
The IUPAC name of [3,5-bis(trifluoromethyl)phenyl]-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone (CID 71884403) is [3,5-bis(trifluoromethyl)phenyl]-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for [3,5-bis(trifluoromethyl)phenyl]-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for [3,5-bis(trifluoromethyl)phenyl]-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone is O=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCCC1CN1CCCC1.
What is the InChIKey of [3,5-bis(trifluoromethyl)phenyl]-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone?
The InChIKey is PRIXXNOUECMGSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F6N2O/c19-17(20,21)13-8-12(9-14(10-13)18(22,23)24)16(27)26-7-3-4-15(26)11-25-5-1-2-6-25/h8-10,15H,1-7,11H2.
What are the key properties of [3,5-bis(trifluoromethyl)phenyl]-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone?
[3,5-bis(trifluoromethyl)phenyl]-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone has a molecular weight of 394.36 g/mol, XLogP of 4.42, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-bis(trifluoromethyl)phenyl]-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 71884403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).