(2S)-1-[6-[4-(methoxymethyl)piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]-N-[2-[4-(trifluoromethyl)phenyl]ethyl]pyrrolidine-2-carboxamide

C26H31F6N5O2 — CID 146217698

IUPAC(2S)-1-[6-[4-(methoxymethyl)piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]-N-[2-[4-(trifluoromethyl)phenyl]ethyl]pyrrolidine-2-carboxamide
SMILESCOCC1CCN(c2cc(N3CCC[C@H]3C(=O)NCCc3ccc(C(F)(F)F)cc3)nc(C(F)(F)F)n2)CC1
InChIInChI=1S/C26H31F6N5O2/c1-39-16-18-9-13-36(14-10-18)21-15-22(35-24(34-21)26(30,31)32)37-12-2-3-20(37)23(38)33-11-8-17-4-6-19(7-5-17)25(27,28)29/h4-7,15,18,20H,2-3,8-14,16H2,1H3,(H,33,38)/t20-/m0/s1
InChIKeyNRTIGRHTWNWYGY-FQEVSTJZSA-N
MW559.56 g/mol
LogP4.70
Rot. Bonds8

About (2S)-1-[6-[4-(methoxymethyl)piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]-N-[2-[4-(trifluoromethyl)phenyl]ethyl]pyrrolidine-2-carboxamide

(2S)-1-[6-[4-(methoxymethyl)piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]-N-[2-[4-(trifluoromethyl)phenyl]ethyl]pyrrolidine-2-carboxamide (PubChem CID 146217698) has the molecular formula C26H31F6N5O2 and a molecular weight of 559.56 g/mol. Its IUPAC name is (2S)-1-[6-[4-(methoxymethyl)piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]-N-[2-[4-(trifluoromethyl)phenyl]ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[6-[4-(methoxymethyl)piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]-N-[2-[4-(trifluoromethyl)phenyl]ethyl]pyrrolidine-2-carboxamide
PubChem CID146217698
Molecular FormulaC26H31F6N5O2
Molecular Weight559.56 g/mol
Exact Mass559.24
IUPAC Name(2S)-1-[6-[4-(methoxymethyl)piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]-N-[2-[4-(trifluoromethyl)phenyl]ethyl]pyrrolidine-2-carboxamide
SMILESCOCC1CCN(c2cc(N3CCC[C@H]3C(=O)NCCc3ccc(C(F)(F)F)cc3)nc(C(F)(F)F)n2)CC1
InChIInChI=1S/C26H31F6N5O2/c1-39-16-18-9-13-36(14-10-18)21-15-22(35-24(34-21)26(30,31)32)37-12-2-3-20(37)23(38)33-11-8-17-4-6-19(7-5-17)25(27,28)29/h4-7,15,18,20H,2-3,8-14,16H2,1H3,(H,33,38)/t20-/m0/s1
InChIKeyNRTIGRHTWNWYGY-FQEVSTJZSA-N
XLogP4.70
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.56
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2S)-1-[6-[4-(methoxymethyl)piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]-N-[2-[4-(trifluoromethyl)phenyl]ethyl]pyrrolidine-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[2-[1-[2-(trifluoromethyl)-6-[(2S)-2-[2-[4-(trifluoromethyl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]pyrimidin-4-yl]piperidin-4-yl]ethylcarbamoylamino]ethanesulfonic acid
CID 146217636
(2S)-N-[2-(4-cyanophenyl)ethyl]-1-[6-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidine-2-carboxamide
CID 146217779
(2R)-N-[2-(4-cyanophenyl)ethyl]-1-[6-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidine-2-carboxamide
CID 90654565
[3-[1-[2-(trifluoromethyl)-6-[(2S)-2-[2-[4-(trifluoromethyl)phenyl]ethylcarbamoyl]azetidin-1-yl]pyrimidin-4-yl]piperidin-4-yl]propanoylamino]methanesulfonic acid
CID 146217742
2-amino-3-oxo-3-[2-[1-[2-(trifluoromethyl)-6-[(2S)-2-[2-[4-(trifluoromethyl)phenyl]ethylcarbamoyl]azetidin-1-yl]pyrimidin-4-yl]piperidin-4-yl]ethylamino]propane-1-sulfonic acid
CID 146217746
[4-[1-[2-(trifluoromethyl)-6-[2-[2-[4-(trifluoromethyl)phenyl]ethylcarbamoyl]azetidin-1-yl]pyrimidin-4-yl]piperidin-4-yl]butanoylamino]methanesulfonic acid
CID 146217558
1-[6-[4-[3-(1-carbamimidoylpiperidin-4-yl)propyl]piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]-N-[2-[4-(trifluoromethyl)phenyl]ethyl]azetidine-2-carboxamide
CID 146217906
(2S)-N-[2-(4-cyanophenyl)ethyl]-1-[2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]pyrrolidine-2-carboxamide
CID 146217673
N-[2-(4-cyanophenyl)ethyl]-1-[2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]pyrrolidine-2-carboxamide
CID 146217677
(2S)-1-[6-[4-(1-carbamimidoylpiperidin-4-yl)piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]-N-[2-[4-(trifluoromethyl)phenyl]ethyl]azetidine-2-carboxamide
CID 146218145
[(3R)-1-[6-[4-(hydroxymethyl)piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]-5-[2-[4-(trifluoromethyl)phenyl]ethylcarbamoyl]pyrrolidin-3-yl]carbamic acid
CID 146218024
(2S)-1-[6-[4-[2-(2-aminoethylsulfonylamino)ethyl]piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]-N-[2-(4-cyanophenyl)ethyl]pyrrolidine-2-carboxamide
CID 146218086

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[6-[4-(methoxymethyl)piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]-N-[2-[4-(trifluoromethyl)phenyl]ethyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[6-[4-(methoxymethyl)piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]-N-[2-[4-(trifluoromethyl)phenyl]ethyl]pyrrolidine-2-carboxamide (CID 146217698) is (2S)-1-[6-[4-(methoxymethyl)piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]-N-[2-[4-(trifluoromethyl)phenyl]ethyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[6-[4-(methoxymethyl)piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]-N-[2-[4-(trifluoromethyl)phenyl]ethyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[6-[4-(methoxymethyl)piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]-N-[2-[4-(trifluoromethyl)phenyl]ethyl]pyrrolidine-2-carboxamide is COCC1CCN(c2cc(N3CCC[C@H]3C(=O)NCCc3ccc(C(F)(F)F)cc3)nc(C(F)(F)F)n2)CC1.
What is the InChIKey of (2S)-1-[6-[4-(methoxymethyl)piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]-N-[2-[4-(trifluoromethyl)phenyl]ethyl]pyrrolidine-2-carboxamide?
The InChIKey is NRTIGRHTWNWYGY-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H31F6N5O2/c1-39-16-18-9-13-36(14-10-18)21-15-22(35-24(34-21)26(30,31)32)37-12-2-3-20(37)23(38)33-11-8-17-4-6-19(7-5-17)25(27,28)29/h4-7,15,18,20H,2-3,8-14,16H2,1H3,(H,33,38)/t20-/m0/s1.
What are the key properties of (2S)-1-[6-[4-(methoxymethyl)piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]-N-[2-[4-(trifluoromethyl)phenyl]ethyl]pyrrolidine-2-carboxamide?
(2S)-1-[6-[4-(methoxymethyl)piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]-N-[2-[4-(trifluoromethyl)phenyl]ethyl]pyrrolidine-2-carboxamide has a molecular weight of 559.56 g/mol, XLogP of 4.70, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[6-[4-(methoxymethyl)piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]-N-[2-[4-(trifluoromethyl)phenyl]ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 146217698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).