(3R)-1-[6-[4-(hydroxymethyl)piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]-N-[2-[2-methoxy-4-(trifluoromethyl)phenyl]ethyl]piperidine-3-carboxamide

C27H33F6N5O3 — CID 146233614

IUPAC(3R)-1-[6-[4-(hydroxymethyl)piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]-N-[2-[2-methoxy-4-(trifluoromethyl)phenyl]ethyl]piperidine-3-carboxamide
SMILESCOc1cc(C(F)(F)F)ccc1CCNC(=O)[C@@H]1CCCN(c2cc(N3CCC(CO)CC3)nc(C(F)(F)F)n2)C1
InChIInChI=1S/C27H33F6N5O3/c1-41-21-13-20(26(28,29)30)5-4-18(21)6-9-34-24(40)19-3-2-10-38(15-19)23-14-22(35-25(36-23)27(31,32)33)37-11-7-17(16-39)8-12-37/h4-5,13-14,17,19,39H,2-3,6-12,15-16H2,1H3,(H,34,40)/t19-/m1/s1
InChIKeyIQTZNILIYHDCQU-LJQANCHMSA-N
MW589.58 g/mol
LogP4.31
Rot. Bonds8

About (3R)-1-[6-[4-(hydroxymethyl)piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]-N-[2-[2-methoxy-4-(trifluoromethyl)phenyl]ethyl]piperidine-3-carboxamide

(3R)-1-[6-[4-(hydroxymethyl)piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]-N-[2-[2-methoxy-4-(trifluoromethyl)phenyl]ethyl]piperidine-3-carboxamide (PubChem CID 146233614) has the molecular formula C27H33F6N5O3 and a molecular weight of 589.58 g/mol. Its IUPAC name is (3R)-1-[6-[4-(hydroxymethyl)piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]-N-[2-[2-methoxy-4-(trifluoromethyl)phenyl]ethyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-1-[6-[4-(hydroxymethyl)piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]-N-[2-[2-methoxy-4-(trifluoromethyl)phenyl]ethyl]piperidine-3-carboxamide
PubChem CID146233614
Molecular FormulaC27H33F6N5O3
Molecular Weight589.58 g/mol
Exact Mass589.25
IUPAC Name(3R)-1-[6-[4-(hydroxymethyl)piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]-N-[2-[2-methoxy-4-(trifluoromethyl)phenyl]ethyl]piperidine-3-carboxamide
SMILESCOc1cc(C(F)(F)F)ccc1CCNC(=O)[C@@H]1CCCN(c2cc(N3CCC(CO)CC3)nc(C(F)(F)F)n2)C1
InChIInChI=1S/C27H33F6N5O3/c1-41-21-13-20(26(28,29)30)5-4-18(21)6-9-34-24(40)19-3-2-10-38(15-19)23-14-22(35-25(36-23)27(31,32)33)37-11-7-17(16-39)8-12-37/h4-5,13-14,17,19,39H,2-3,6-12,15-16H2,1H3,(H,34,40)/t19-/m1/s1
InChIKeyIQTZNILIYHDCQU-LJQANCHMSA-N
XLogP4.31
TPSA90.82 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.58
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[1-[6-(azetidin-1-yl)-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]ethanol;N-[2-[2-methoxy-4-(trifluoromethyl)phenyl]ethyl]formamide
CID 145433515
4-[2-methoxy-4-(trifluoromethyl)phenyl]-1-[(2S)-1-[6-(4-propylpiperidin-1-yl)-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-2-yl]butan-1-one
CID 158826233
1-[6-[4-(2-cyanoethyl)piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]-N-[2-(4-cyanophenyl)ethyl]piperidine-3-carboxamide
CID 146217793
(2S)-1-[6-[4-(methoxymethyl)piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]-N-[2-[4-(trifluoromethyl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 146217698
tert-butyl N-[[1-[6-pyrrolidin-1-yl-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]methyl]carbamate
CID 145433487
N-[2-(2,4-dimethoxyphenyl)ethyl]-1-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidine-3-carboxamide
CID 20904909
(3R)-N-[2-(2-cyanopyrimidin-5-yl)ethyl]-1-[6-(4-ethylpiperazin-1-yl)-2-(trifluoromethyl)pyrimidin-4-yl]piperidine-3-carboxamide
CID 90654592
[(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
(3S)-1-(6-chloropyridazin-3-yl)-N-[2-(2-methoxyphenyl)ethyl]piperidine-3-carboxamide
CID 94161671
(3R)-1-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]-N-[2-(2-methoxyphenyl)ethyl]piperidine-3-carboxamide
CID 95369354
(3R)-N-[2-(2,4-dimethoxyphenyl)ethyl]-1-([1,3]thiazolo[5,4-b]pyridin-2-yl)piperidine-3-carboxamide
CID 95117345
(3R)-N-[(2-methoxyphenyl)methyl]-1-[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]piperidine-3-carboxamide
CID 95115170

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[6-[4-(hydroxymethyl)piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]-N-[2-[2-methoxy-4-(trifluoromethyl)phenyl]ethyl]piperidine-3-carboxamide?
The IUPAC name of (3R)-1-[6-[4-(hydroxymethyl)piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]-N-[2-[2-methoxy-4-(trifluoromethyl)phenyl]ethyl]piperidine-3-carboxamide (CID 146233614) is (3R)-1-[6-[4-(hydroxymethyl)piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]-N-[2-[2-methoxy-4-(trifluoromethyl)phenyl]ethyl]piperidine-3-carboxamide.
What is the SMILES notation for (3R)-1-[6-[4-(hydroxymethyl)piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]-N-[2-[2-methoxy-4-(trifluoromethyl)phenyl]ethyl]piperidine-3-carboxamide?
The canonical SMILES for (3R)-1-[6-[4-(hydroxymethyl)piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]-N-[2-[2-methoxy-4-(trifluoromethyl)phenyl]ethyl]piperidine-3-carboxamide is COc1cc(C(F)(F)F)ccc1CCNC(=O)[C@@H]1CCCN(c2cc(N3CCC(CO)CC3)nc(C(F)(F)F)n2)C1.
What is the InChIKey of (3R)-1-[6-[4-(hydroxymethyl)piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]-N-[2-[2-methoxy-4-(trifluoromethyl)phenyl]ethyl]piperidine-3-carboxamide?
The InChIKey is IQTZNILIYHDCQU-LJQANCHMSA-N. The full InChI is InChI=1S/C27H33F6N5O3/c1-41-21-13-20(26(28,29)30)5-4-18(21)6-9-34-24(40)19-3-2-10-38(15-19)23-14-22(35-25(36-23)27(31,32)33)37-11-7-17(16-39)8-12-37/h4-5,13-14,17,19,39H,2-3,6-12,15-16H2,1H3,(H,34,40)/t19-/m1/s1.
What are the key properties of (3R)-1-[6-[4-(hydroxymethyl)piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]-N-[2-[2-methoxy-4-(trifluoromethyl)phenyl]ethyl]piperidine-3-carboxamide?
(3R)-1-[6-[4-(hydroxymethyl)piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]-N-[2-[2-methoxy-4-(trifluoromethyl)phenyl]ethyl]piperidine-3-carboxamide has a molecular weight of 589.58 g/mol, XLogP of 4.31, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[6-[4-(hydroxymethyl)piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]-N-[2-[2-methoxy-4-(trifluoromethyl)phenyl]ethyl]piperidine-3-carboxamide is sourced from PubChem (CID 146233614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).