(2S)-N-[[4-[3,5-bis(trifluoromethyl)phenoxy]-2,5-difluorophenyl]methyl]-1-methylpyrrolidine-2-carboxamide

C21H18F8N2O2 — CID 118349160

IUPAC(2S)-N-[[4-[3,5-bis(trifluoromethyl)phenoxy]-2,5-difluorophenyl]methyl]-1-methylpyrrolidine-2-carboxamide
SMILESCN1CCC[C@H]1C(=O)NCc1cc(F)c(Oc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1F
InChIInChI=1S/C21H18F8N2O2/c1-31-4-2-3-17(31)19(32)30-10-11-5-16(23)18(9-15(11)22)33-14-7-12(20(24,25)26)6-13(8-14)21(27,28)29/h5-9,17H,2-4,10H2,1H3,(H,30,32)/t17-/m0/s1
InChIKeyPLCYBJPZHDNODE-KRWDZBQOSA-N
MW482.37 g/mol
LogP5.51
Rot. Bonds5

About (2S)-N-[[4-[3,5-bis(trifluoromethyl)phenoxy]-2,5-difluorophenyl]methyl]-1-methylpyrrolidine-2-carboxamide

(2S)-N-[[4-[3,5-bis(trifluoromethyl)phenoxy]-2,5-difluorophenyl]methyl]-1-methylpyrrolidine-2-carboxamide (PubChem CID 118349160) has the molecular formula C21H18F8N2O2 and a molecular weight of 482.37 g/mol. Its IUPAC name is (2S)-N-[[4-[3,5-bis(trifluoromethyl)phenoxy]-2,5-difluorophenyl]methyl]-1-methylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[[4-[3,5-bis(trifluoromethyl)phenoxy]-2,5-difluorophenyl]methyl]-1-methylpyrrolidine-2-carboxamide
PubChem CID118349160
Molecular FormulaC21H18F8N2O2
Molecular Weight482.37 g/mol
Exact Mass482.12
IUPAC Name(2S)-N-[[4-[3,5-bis(trifluoromethyl)phenoxy]-2,5-difluorophenyl]methyl]-1-methylpyrrolidine-2-carboxamide
SMILESCN1CCC[C@H]1C(=O)NCc1cc(F)c(Oc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1F
InChIInChI=1S/C21H18F8N2O2/c1-31-4-2-3-17(31)19(32)30-10-11-5-16(23)18(9-15(11)22)33-14-7-12(20(24,25)26)6-13(8-14)21(27,28)29/h5-9,17H,2-4,10H2,1H3,(H,30,32)/t17-/m0/s1
InChIKeyPLCYBJPZHDNODE-KRWDZBQOSA-N
XLogP5.51
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.37
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-N-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-1-methylazepane-2-carboxamide
CID 97193200
(2S)-N-[[4-(3,3-difluorocyclobutyl)oxy-5-fluoro-2-methoxyphenyl]methyl]-1-methylpyrrolidine-2-carboxamide;hydrochloride
CID 146315256
(2S)-N-[[3-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]phenyl]methyl]-1-methylpyrrolidine-2-carboxamide
CID 129157377
N-[(3,4-difluorophenyl)methyl]-1-methylazepane-2-carboxamide
CID 72877122
N-[(4-methoxyphenyl)methyl]-1-methylpyrrolidine-2-carboxamide
CID 110851630
1-methyl-N-[[4-[[4-(trifluoromethoxy)phenoxy]methyl]phenyl]methyl]pyrrolidine-2-carboxamide
CID 144650708
(2R)-N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-1-methylazepane-2-carboxamide
CID 97192797
N-[(2-chlorophenyl)methyl]-1-methylpiperidine-2-carboxamide
CID 110851383
(2S)-N-[[6-[[(1R)-3,3-difluorocyclopentyl]methoxy]-5-fluoro-2-methoxy-3-pyridinyl]methyl]-1-methylpyrrolidine-2-carboxamide
CID 126721865
(2S)-N-[[4-[(3-fluorophenyl)methoxy]phenyl]methyl]-1-methylpyrrolidine-2-carboxamide
CID 152504880
2-[(5-fluoro-4-hydroxy-2-methoxyphenyl)methylcarbamoyl]pyrrolidine-1-carboxylic acid
CID 135337735
(2S)-N-[(4-bromophenyl)methyl]-1-methylpyrrolidine-2-carboxamide
CID 146358139

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[[4-[3,5-bis(trifluoromethyl)phenoxy]-2,5-difluorophenyl]methyl]-1-methylpyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[[4-[3,5-bis(trifluoromethyl)phenoxy]-2,5-difluorophenyl]methyl]-1-methylpyrrolidine-2-carboxamide (CID 118349160) is (2S)-N-[[4-[3,5-bis(trifluoromethyl)phenoxy]-2,5-difluorophenyl]methyl]-1-methylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[[4-[3,5-bis(trifluoromethyl)phenoxy]-2,5-difluorophenyl]methyl]-1-methylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[[4-[3,5-bis(trifluoromethyl)phenoxy]-2,5-difluorophenyl]methyl]-1-methylpyrrolidine-2-carboxamide is CN1CCC[C@H]1C(=O)NCc1cc(F)c(Oc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1F.
What is the InChIKey of (2S)-N-[[4-[3,5-bis(trifluoromethyl)phenoxy]-2,5-difluorophenyl]methyl]-1-methylpyrrolidine-2-carboxamide?
The InChIKey is PLCYBJPZHDNODE-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H18F8N2O2/c1-31-4-2-3-17(31)19(32)30-10-11-5-16(23)18(9-15(11)22)33-14-7-12(20(24,25)26)6-13(8-14)21(27,28)29/h5-9,17H,2-4,10H2,1H3,(H,30,32)/t17-/m0/s1.
What are the key properties of (2S)-N-[[4-[3,5-bis(trifluoromethyl)phenoxy]-2,5-difluorophenyl]methyl]-1-methylpyrrolidine-2-carboxamide?
(2S)-N-[[4-[3,5-bis(trifluoromethyl)phenoxy]-2,5-difluorophenyl]methyl]-1-methylpyrrolidine-2-carboxamide has a molecular weight of 482.37 g/mol, XLogP of 5.51, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[[4-[3,5-bis(trifluoromethyl)phenoxy]-2,5-difluorophenyl]methyl]-1-methylpyrrolidine-2-carboxamide is sourced from PubChem (CID 118349160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).