propan-2-yl 4-[(3R,4R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylcarbamoyl]-3-(4-fluoro-2-methylphenyl)piperidin-1-yl]piperidine-1-carboxylate;hydrochloride

C32H39ClF7N3O3 — CID 86624565

IUPACpropan-2-yl 4-[(3R,4R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylcarbamoyl]-3-(4-fluoro-2-methylphenyl)piperidin-1-yl]piperidine-1-carboxylate;hydrochloride
SMILESCc1cc(F)ccc1[C@@H]1CN(C2CCN(C(=O)OC(C)C)CC2)CC[C@H]1C(=O)N(C)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1.Cl
InChIInChI=1S/C32H38F7N3O3.ClH/c1-19(2)45-30(44)41-10-7-25(8-11-41)42-12-9-27(28(18-42)26-6-5-24(33)13-20(26)3)29(43)40(4)17-21-14-22(31(34,35)36)16-23(15-21)32(37,38)39;/h5-6,13-16,19,25,27-28H,7-12,17-18H2,1-4H3;1H/t27-,28+;/m1./s1
InChIKeyCMIGSEBDRVWYFL-CNORLSDQSA-N
MW682.12 g/mol
LogP7.67
Rot. Bonds6

About propan-2-yl 4-[(3R,4R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylcarbamoyl]-3-(4-fluoro-2-methylphenyl)piperidin-1-yl]piperidine-1-carboxylate;hydrochloride

propan-2-yl 4-[(3R,4R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylcarbamoyl]-3-(4-fluoro-2-methylphenyl)piperidin-1-yl]piperidine-1-carboxylate;hydrochloride (PubChem CID 86624565) has the molecular formula C32H39ClF7N3O3 and a molecular weight of 682.12 g/mol. Its IUPAC name is propan-2-yl 4-[(3R,4R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylcarbamoyl]-3-(4-fluoro-2-methylphenyl)piperidin-1-yl]piperidine-1-carboxylate;hydrochloride.

Molecular Properties

Compound Namepropan-2-yl 4-[(3R,4R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylcarbamoyl]-3-(4-fluoro-2-methylphenyl)piperidin-1-yl]piperidine-1-carboxylate;hydrochloride
PubChem CID86624565
Molecular FormulaC32H39ClF7N3O3
Molecular Weight682.12 g/mol
Exact Mass681.26
IUPAC Namepropan-2-yl 4-[(3R,4R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylcarbamoyl]-3-(4-fluoro-2-methylphenyl)piperidin-1-yl]piperidine-1-carboxylate;hydrochloride
SMILESCc1cc(F)ccc1[C@@H]1CN(C2CCN(C(=O)OC(C)C)CC2)CC[C@H]1C(=O)N(C)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1.Cl
InChIInChI=1S/C32H38F7N3O3.ClH/c1-19(2)45-30(44)41-10-7-25(8-11-41)42-12-9-27(28(18-42)26-6-5-24(33)13-20(26)3)29(43)40(4)17-21-14-22(31(34,35)36)16-23(15-21)32(37,38)39;/h5-6,13-16,19,25,27-28H,7-12,17-18H2,1-4H3;1H/t27-,28+;/m1./s1
InChIKeyCMIGSEBDRVWYFL-CNORLSDQSA-N
XLogP7.67
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.12
LogP ≤ 57.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-fluoro-2-methylphenyl)-1-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]-N-methylpiperidine-4-carboxamide;hydrochloride
CID 87762690
(3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-fluoro-2-methylphenyl)-1-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]-N-methylpiperidine-4-carboxamide
CID 87762691
(3R,4R)-1-(1-acetylpiperidin-4-yl)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-cyclopropyl-3-(4-fluoro-2-methylphenyl)piperidine-4-carboxamide;hydrochloride
CID 87762899
2,2,2-trichloroethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylcarbamoyl]-3-(4-fluoro-2-methylphenyl)piperidine-1-carboxylate
CID 87763582
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-fluoro-2-methylphenyl)-N-methyl-1-(1-propan-2-ylpiperidine-4-carbonyl)piperidine-4-carboxamide
CID 87762054
(3S,4S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-fluoro-2-methylphenyl)-N-methyl-1-methylsulfonylpiperidine-4-carboxamide
CID 16757505
(3R,4R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-fluoro-2-methylphenyl)-N-methyl-1-(2-methylpropylsulfonyl)piperidine-4-carboxamide
CID 87763291
1-(1-acetylpiperidine-4-carbonyl)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-fluoro-2-methylphenyl)-N-methylpiperidine-4-carboxamide
CID 73032350
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-fluoro-2-methylphenyl)-N-methyl-1-(2-methylsulfonylacetyl)piperidine-4-carboxamide
CID 87762581
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-fluoro-2-methylphenyl)-1-(3-hydroxypropyl)-N-methylpiperidine-4-carboxamide;hydrochloride
CID 87762793
(3R,4R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-fluoro-2-methylphenyl)-1-[1-(2-hydroxyacetyl)azetidine-3-carbonyl]-N-methylpiperidine-4-carboxamide
CID 87762090
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-fluoro-2-methylphenyl)-1-[2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]-N-methylpiperidine-4-carboxamide
CID 87762862

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[(3R,4R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylcarbamoyl]-3-(4-fluoro-2-methylphenyl)piperidin-1-yl]piperidine-1-carboxylate;hydrochloride?
The IUPAC name of propan-2-yl 4-[(3R,4R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylcarbamoyl]-3-(4-fluoro-2-methylphenyl)piperidin-1-yl]piperidine-1-carboxylate;hydrochloride (CID 86624565) is propan-2-yl 4-[(3R,4R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylcarbamoyl]-3-(4-fluoro-2-methylphenyl)piperidin-1-yl]piperidine-1-carboxylate;hydrochloride.
What is the SMILES notation for propan-2-yl 4-[(3R,4R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylcarbamoyl]-3-(4-fluoro-2-methylphenyl)piperidin-1-yl]piperidine-1-carboxylate;hydrochloride?
The canonical SMILES for propan-2-yl 4-[(3R,4R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylcarbamoyl]-3-(4-fluoro-2-methylphenyl)piperidin-1-yl]piperidine-1-carboxylate;hydrochloride is Cc1cc(F)ccc1[C@@H]1CN(C2CCN(C(=O)OC(C)C)CC2)CC[C@H]1C(=O)N(C)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1.Cl.
What is the InChIKey of propan-2-yl 4-[(3R,4R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylcarbamoyl]-3-(4-fluoro-2-methylphenyl)piperidin-1-yl]piperidine-1-carboxylate;hydrochloride?
The InChIKey is CMIGSEBDRVWYFL-CNORLSDQSA-N. The full InChI is InChI=1S/C32H38F7N3O3.ClH/c1-19(2)45-30(44)41-10-7-25(8-11-41)42-12-9-27(28(18-42)26-6-5-24(33)13-20(26)3)29(43)40(4)17-21-14-22(31(34,35)36)16-23(15-21)32(37,38)39;/h5-6,13-16,19,25,27-28H,7-12,17-18H2,1-4H3;1H/t27-,28+;/m1./s1.
What are the key properties of propan-2-yl 4-[(3R,4R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylcarbamoyl]-3-(4-fluoro-2-methylphenyl)piperidin-1-yl]piperidine-1-carboxylate;hydrochloride?
propan-2-yl 4-[(3R,4R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylcarbamoyl]-3-(4-fluoro-2-methylphenyl)piperidin-1-yl]piperidine-1-carboxylate;hydrochloride has a molecular weight of 682.12 g/mol, XLogP of 7.67, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[(3R,4R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylcarbamoyl]-3-(4-fluoro-2-methylphenyl)piperidin-1-yl]piperidine-1-carboxylate;hydrochloride is sourced from PubChem (CID 86624565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).