(1R)-1-[3,5-bis(trifluoromethyl)phenyl]-N-methylethanamine;(2R,4R)-4-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-(4-fluoro-2-methylphenyl)piperidine-1-carboxylic acid

C32H39F7N4O3 — CID 171927621

IUPAC(1R)-1-[3,5-bis(trifluoromethyl)phenyl]-N-methylethanamine;(2R,4R)-4-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-(4-fluoro-2-methylphenyl)piperidine-1-carboxylic acid
SMILESCN[C@H](C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.Cc1cc(F)ccc1[C@H]1C[C@H](N2CCN(C(=O)C3CC3)CC2)CCN1C(=O)O
InChIInChI=1S/C21H28FN3O3.C11H11F6N/c1-14-12-16(22)4-5-18(14)19-13-17(6-7-25(19)21(27)28)23-8-10-24(11-9-23)20(26)15-2-3-15;1-6(18-2)7-3-8(10(12,13)14)5-9(4-7)11(15,16)17/h4-5,12,15,17,19H,2-3,6-11,13H2,1H3,(H,27,28);3-6,18H,1-2H3/t17-,19-;6-/m11/s1
InChIKeyHEHLWBACXLWSPN-CMLAMXHTSA-N
MW660.68 g/mol
LogP6.88
Rot. Bonds5

About (1R)-1-[3,5-bis(trifluoromethyl)phenyl]-N-methylethanamine;(2R,4R)-4-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-(4-fluoro-2-methylphenyl)piperidine-1-carboxylic acid

(1R)-1-[3,5-bis(trifluoromethyl)phenyl]-N-methylethanamine;(2R,4R)-4-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-(4-fluoro-2-methylphenyl)piperidine-1-carboxylic acid (PubChem CID 171927621) has the molecular formula C32H39F7N4O3 and a molecular weight of 660.68 g/mol. Its IUPAC name is (1R)-1-[3,5-bis(trifluoromethyl)phenyl]-N-methylethanamine;(2R,4R)-4-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-(4-fluoro-2-methylphenyl)piperidine-1-carboxylic acid.

Molecular Properties

Compound Name(1R)-1-[3,5-bis(trifluoromethyl)phenyl]-N-methylethanamine;(2R,4R)-4-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-(4-fluoro-2-methylphenyl)piperidine-1-carboxylic acid
PubChem CID171927621
Molecular FormulaC32H39F7N4O3
Molecular Weight660.68 g/mol
Exact Mass660.29
IUPAC Name(1R)-1-[3,5-bis(trifluoromethyl)phenyl]-N-methylethanamine;(2R,4R)-4-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-(4-fluoro-2-methylphenyl)piperidine-1-carboxylic acid
SMILESCN[C@H](C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.Cc1cc(F)ccc1[C@H]1C[C@H](N2CCN(C(=O)C3CC3)CC2)CCN1C(=O)O
InChIInChI=1S/C21H28FN3O3.C11H11F6N/c1-14-12-16(22)4-5-18(14)19-13-17(6-7-25(19)21(27)28)23-8-10-24(11-9-23)20(26)15-2-3-15;1-6(18-2)7-3-8(10(12,13)14)5-9(4-7)11(15,16)17/h4-5,12,15,17,19H,2-3,6-11,13H2,1H3,(H,27,28);3-6,18H,1-2H3/t17-,19-;6-/m11/s1
InChIKeyHEHLWBACXLWSPN-CMLAMXHTSA-N
XLogP6.88
TPSA76.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.68
LogP ≤ 56.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 4-[(2R,4S)-1-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-methylcarbamoyl]-2-(4-fluoro-2-methylphenyl)piperidin-4-yl]piperazine-1-carboxylate
CID 90919304
(2R,4S)-2-(4-fluoro-2-methylphenyl)-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]piperidine-1-carboxylic acid
CID 21029362
(2R,4R)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-ethyl-2-(4-fluoro-2-methylphenyl)-4-(4-methylpiperazin-1-yl)piperidine-1-carboxamide
CID 123240462
(3S)-1-[(2R,4S)-1-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-methylcarbamoyl]-2-(4-fluoro-2-methylphenyl)piperidin-4-yl]pyrrolidine-3-carboxylic acid
CID 143926068
(2R,4S)-4-(azepan-1-yl)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluoro-2-methylphenyl)-N-methylpiperidine-1-carboxamide;(2S,4R)-4-(azepan-1-yl)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluoro-2-methylphenyl)-N-methylpiperidine-1-carboxamide;tetrahydrochloride
CID 162038775
(2R,4S)-N-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-4-(2,5-dioxopyrrolidin-1-yl)-2-(4-fluoro-2-methylphenyl)-N-methylpiperidine-1-carboxamide
CID 11319268
(2R,4S)-4-[(3R)-4-acetyl-3-hydroxypiperazin-1-yl]-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-(4-fluoro-2-methylphenyl)-N-methylpiperidine-1-carboxamide
CID 143395490
(2R,4S)-4-[(8aR)-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-(4-fluoro-2-methylphenyl)-N-methylpiperidine-1-carboxamide
CID 10290124
(5R)-3-[(2R)-1-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-methylcarbamoyl]-2-(4-fluoro-2-methylphenyl)piperidin-4-yl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid
CID 143926082
3-[(2R,4R)-1-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-methylcarbamoyl]-2-(4-fluoro-2-methylphenyl)piperidin-4-yl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid
CID 44611704
2-[4-[4-[[(2R)-2-[3,5-bis(trifluoromethyl)phenyl]propyl]carbamoyl]-3-(4-fluoro-2-methylphenyl)piperazine-1-carbonyl]cyclohexyl]acetic acid
CID 135353834
(3R)-4-[[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-methylcarbamoyl]-3-(4-fluoro-2-methylphenyl)piperazine-1-carboxylic acid
CID 91159762

Frequently Asked Questions

What is the IUPAC name of (1R)-1-[3,5-bis(trifluoromethyl)phenyl]-N-methylethanamine;(2R,4R)-4-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-(4-fluoro-2-methylphenyl)piperidine-1-carboxylic acid?
The IUPAC name of (1R)-1-[3,5-bis(trifluoromethyl)phenyl]-N-methylethanamine;(2R,4R)-4-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-(4-fluoro-2-methylphenyl)piperidine-1-carboxylic acid (CID 171927621) is (1R)-1-[3,5-bis(trifluoromethyl)phenyl]-N-methylethanamine;(2R,4R)-4-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-(4-fluoro-2-methylphenyl)piperidine-1-carboxylic acid.
What is the SMILES notation for (1R)-1-[3,5-bis(trifluoromethyl)phenyl]-N-methylethanamine;(2R,4R)-4-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-(4-fluoro-2-methylphenyl)piperidine-1-carboxylic acid?
The canonical SMILES for (1R)-1-[3,5-bis(trifluoromethyl)phenyl]-N-methylethanamine;(2R,4R)-4-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-(4-fluoro-2-methylphenyl)piperidine-1-carboxylic acid is CN[C@H](C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.Cc1cc(F)ccc1[C@H]1C[C@H](N2CCN(C(=O)C3CC3)CC2)CCN1C(=O)O.
What is the InChIKey of (1R)-1-[3,5-bis(trifluoromethyl)phenyl]-N-methylethanamine;(2R,4R)-4-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-(4-fluoro-2-methylphenyl)piperidine-1-carboxylic acid?
The InChIKey is HEHLWBACXLWSPN-CMLAMXHTSA-N. The full InChI is InChI=1S/C21H28FN3O3.C11H11F6N/c1-14-12-16(22)4-5-18(14)19-13-17(6-7-25(19)21(27)28)23-8-10-24(11-9-23)20(26)15-2-3-15;1-6(18-2)7-3-8(10(12,13)14)5-9(4-7)11(15,16)17/h4-5,12,15,17,19H,2-3,6-11,13H2,1H3,(H,27,28);3-6,18H,1-2H3/t17-,19-;6-/m11/s1.
What are the key properties of (1R)-1-[3,5-bis(trifluoromethyl)phenyl]-N-methylethanamine;(2R,4R)-4-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-(4-fluoro-2-methylphenyl)piperidine-1-carboxylic acid?
(1R)-1-[3,5-bis(trifluoromethyl)phenyl]-N-methylethanamine;(2R,4R)-4-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-(4-fluoro-2-methylphenyl)piperidine-1-carboxylic acid has a molecular weight of 660.68 g/mol, XLogP of 6.88, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[3,5-bis(trifluoromethyl)phenyl]-N-methylethanamine;(2R,4R)-4-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-(4-fluoro-2-methylphenyl)piperidine-1-carboxylic acid is sourced from PubChem (CID 171927621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).