[(R)-(3-chlorophenyl)-[(3R)-1-[[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]carbamoyl]piperidin-3-yl]methyl] N-methylcarbamate

C25H39ClN4O3 — CID 59201560

IUPAC[(R)-(3-chlorophenyl)-[(3R)-1-[[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]carbamoyl]piperidin-3-yl]methyl] N-methylcarbamate
SMILESCNC[C@H](CC1CCCCC1)NC(=O)N1CCC[C@@H]([C@@H](OC(=O)NC)c2cccc(Cl)c2)C1
InChIInChI=1S/C25H39ClN4O3/c1-27-16-22(14-18-8-4-3-5-9-18)29-24(31)30-13-7-11-20(17-30)23(33-25(32)28-2)19-10-6-12-21(26)15-19/h6,10,12,15,18,20,22-23,27H,3-5,7-9,11,13-14,16-17H2,1-2H3,(H,28,32)(H,29,31)/t20-,22+,23+/m1/s1
InChIKeyCPPXMLHBYPVROQ-PUHATCMVSA-N
MW479.07 g/mol
LogP4.72
Rot. Bonds8

About [(R)-(3-chlorophenyl)-[(3R)-1-[[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]carbamoyl]piperidin-3-yl]methyl] N-methylcarbamate

[(R)-(3-chlorophenyl)-[(3R)-1-[[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]carbamoyl]piperidin-3-yl]methyl] N-methylcarbamate (PubChem CID 59201560) has the molecular formula C25H39ClN4O3 and a molecular weight of 479.07 g/mol. Its IUPAC name is [(R)-(3-chlorophenyl)-[(3R)-1-[[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]carbamoyl]piperidin-3-yl]methyl] N-methylcarbamate.

Molecular Properties

Compound Name[(R)-(3-chlorophenyl)-[(3R)-1-[[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]carbamoyl]piperidin-3-yl]methyl] N-methylcarbamate
PubChem CID59201560
Molecular FormulaC25H39ClN4O3
Molecular Weight479.07 g/mol
Exact Mass478.27
IUPAC Name[(R)-(3-chlorophenyl)-[(3R)-1-[[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]carbamoyl]piperidin-3-yl]methyl] N-methylcarbamate
SMILESCNC[C@H](CC1CCCCC1)NC(=O)N1CCC[C@@H]([C@@H](OC(=O)NC)c2cccc(Cl)c2)C1
InChIInChI=1S/C25H39ClN4O3/c1-27-16-22(14-18-8-4-3-5-9-18)29-24(31)30-13-7-11-20(17-30)23(33-25(32)28-2)19-10-6-12-21(26)15-19/h6,10,12,15,18,20,22-23,27H,3-5,7-9,11,13-14,16-17H2,1-2H3,(H,28,32)(H,29,31)/t20-,22+,23+/m1/s1
InChIKeyCPPXMLHBYPVROQ-PUHATCMVSA-N
XLogP4.72
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.07
LogP ≤ 54.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(3-chlorophenyl)-[2-oxo-2-(propan-2-ylamino)ethoxy]methyl]-N-[1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide
CID 68713678
methyl N-[2-[(R)-(3-chlorophenyl)-[(3R)-1-[[(2S)-1-cycloheptyl-3-(methylamino)propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate
CID 59201444
2-[(3-chlorophenyl)-[1-[[1-cyclohexyl-3-(methylamino)propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl carbamate
CID 68712445
2-[(3-chlorophenyl)-[(3R)-1-[[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl N-ethylcarbamate
CID 68711863
(3R)-3-[(R)-(3-chlorophenyl)-(3-ethoxypropoxy)methyl]-N-[1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide
CID 67189405
3-[(3-chlorophenyl)-[2-oxo-2-(propylamino)ethoxy]methyl]-N-[1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide
CID 68716016
2-[(3-chlorophenyl)-[(3R)-1-[[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethylcarbamic acid
CID 68710025
2-[(R)-(3-chlorophenyl)-[(3R)-1-[[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl-methylcarbamic acid
CID 69266367
(3R)-3-[(R)-(3-chlorophenyl)-[3-oxo-3-(propylamino)propoxy]methyl]-N-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide
CID 59201547
(3R)-3-[(R)-(3-chlorophenyl)-[2-(2-methoxyethylamino)-2-oxoethoxy]methyl]-N-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide
CID 59201678
methyl N-[2-[(3-chlorophenyl)-[(3R)-1-[[(2S)-1-(4-fluorocyclohexyl)-3-(methylamino)propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate
CID 68711946
methyl N-[2-[(R)-(3-chlorophenyl)-[(3R)-1-[[(2S)-1-[(3R)-6,6-dimethyloxan-3-yl]-3-(methylamino)propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate
CID 59201492

Frequently Asked Questions

What is the IUPAC name of [(R)-(3-chlorophenyl)-[(3R)-1-[[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]carbamoyl]piperidin-3-yl]methyl] N-methylcarbamate?
The IUPAC name of [(R)-(3-chlorophenyl)-[(3R)-1-[[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]carbamoyl]piperidin-3-yl]methyl] N-methylcarbamate (CID 59201560) is [(R)-(3-chlorophenyl)-[(3R)-1-[[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]carbamoyl]piperidin-3-yl]methyl] N-methylcarbamate.
What is the SMILES notation for [(R)-(3-chlorophenyl)-[(3R)-1-[[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]carbamoyl]piperidin-3-yl]methyl] N-methylcarbamate?
The canonical SMILES for [(R)-(3-chlorophenyl)-[(3R)-1-[[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]carbamoyl]piperidin-3-yl]methyl] N-methylcarbamate is CNC[C@H](CC1CCCCC1)NC(=O)N1CCC[C@@H]([C@@H](OC(=O)NC)c2cccc(Cl)c2)C1.
What is the InChIKey of [(R)-(3-chlorophenyl)-[(3R)-1-[[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]carbamoyl]piperidin-3-yl]methyl] N-methylcarbamate?
The InChIKey is CPPXMLHBYPVROQ-PUHATCMVSA-N. The full InChI is InChI=1S/C25H39ClN4O3/c1-27-16-22(14-18-8-4-3-5-9-18)29-24(31)30-13-7-11-20(17-30)23(33-25(32)28-2)19-10-6-12-21(26)15-19/h6,10,12,15,18,20,22-23,27H,3-5,7-9,11,13-14,16-17H2,1-2H3,(H,28,32)(H,29,31)/t20-,22+,23+/m1/s1.
What are the key properties of [(R)-(3-chlorophenyl)-[(3R)-1-[[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]carbamoyl]piperidin-3-yl]methyl] N-methylcarbamate?
[(R)-(3-chlorophenyl)-[(3R)-1-[[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]carbamoyl]piperidin-3-yl]methyl] N-methylcarbamate has a molecular weight of 479.07 g/mol, XLogP of 4.72, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(R)-(3-chlorophenyl)-[(3R)-1-[[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]carbamoyl]piperidin-3-yl]methyl] N-methylcarbamate is sourced from PubChem (CID 59201560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).