methyl N-[2-[(R)-(3-chloro-2-fluorophenyl)-[(3R)-1-[[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate

C27H42ClFN4O4 — CID 16717938

IUPACmethyl N-[2-[(R)-(3-chloro-2-fluorophenyl)-[(3R)-1-[[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate
SMILESCNC[C@H](CC1CCCCC1)NC(=O)N1CCC[C@@H]([C@@H](OCCNC(=O)OC)c2cccc(Cl)c2F)C1
InChIInChI=1S/C27H42ClFN4O4/c1-30-17-21(16-19-8-4-3-5-9-19)32-26(34)33-14-7-10-20(18-33)25(37-15-13-31-27(35)36-2)22-11-6-12-23(28)24(22)29/h6,11-12,19-21,25,30H,3-5,7-10,13-18H2,1-2H3,(H,31,35)(H,32,34)/t20-,21+,25-/m1/s1
InChIKeyRGGVWKWVEPJIBC-TYBLODHISA-N
MW541.11 g/mol
LogP4.87
Rot. Bonds11

About methyl N-[2-[(R)-(3-chloro-2-fluorophenyl)-[(3R)-1-[[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate

methyl N-[2-[(R)-(3-chloro-2-fluorophenyl)-[(3R)-1-[[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate (PubChem CID 16717938) has the molecular formula C27H42ClFN4O4 and a molecular weight of 541.11 g/mol. Its IUPAC name is methyl N-[2-[(R)-(3-chloro-2-fluorophenyl)-[(3R)-1-[[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate.

Molecular Properties

Compound Namemethyl N-[2-[(R)-(3-chloro-2-fluorophenyl)-[(3R)-1-[[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate
PubChem CID16717938
Molecular FormulaC27H42ClFN4O4
Molecular Weight541.11 g/mol
Exact Mass540.29
IUPAC Namemethyl N-[2-[(R)-(3-chloro-2-fluorophenyl)-[(3R)-1-[[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate
SMILESCNC[C@H](CC1CCCCC1)NC(=O)N1CCC[C@@H]([C@@H](OCCNC(=O)OC)c2cccc(Cl)c2F)C1
InChIInChI=1S/C27H42ClFN4O4/c1-30-17-21(16-19-8-4-3-5-9-19)32-26(34)33-14-7-10-20(18-33)25(37-15-13-31-27(35)36-2)22-11-6-12-23(28)24(22)29/h6,11-12,19-21,25,30H,3-5,7-10,13-18H2,1-2H3,(H,31,35)(H,32,34)/t20-,21+,25-/m1/s1
InChIKeyRGGVWKWVEPJIBC-TYBLODHISA-N
XLogP4.87
TPSA91.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.11
LogP ≤ 54.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze methyl N-[2-[(R)-(3-chloro-2-fluorophenyl)-[(3R)-1-[[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate with MolForge

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Related Compounds

Vtp-27999
CID 16126898
Methyl (2-{(R)-(3-Chlorophenyl)[(3r)-1-({(2s)-1-(Methylamino)-3-[(3r)-Tetrahydro-2h-Pyran-3-Yl]propan-2-Yl}carbamoyl)piperidin-3-Yl]methoxy}ethyl)carbamate
CID 53497561
Piperidine-1-carboxamide, 7c
CID 44143376
Piperidine-1-carboxamide, 7e
CID 44143378
Piperidine-1-carboxamide, 7f
CID 44143379
Piperidine-1-carboxamide, 7g
CID 44143380
Piperidine-1-carboxamide, 7i
CID 44143382
Piperidine-1-carboxamide, 7j
CID 44143383
Piperidine-1-carboxamide, 7k
CID 44143384
methyl 2-((R)-((R)-1-((S)-1-amino-3-cyclohexylpropan-2-ylcarbamoyl)piperidin-3-yl)(3-chlorophenyl)methoxy)ethylcarbamate
CID 16717887
methyl 2-((R)-(3-chloro-5-fluorophenyl)((R)-1-((S)-1-cyclohexyl-3-(methylamino)propan-2-ylcarbamoyl)piperidin-3-yl)methoxy)ethylcarbamate
CID 16717939
methyl 2-((R)-((R)-1-((S)-1-cyclohexyl-3-(methylamino)propan-2-ylcarbamoyl)piperidin-3-yl)(3-fluorophenyl)methoxy)ethylcarbamate
CID 16717995

Frequently Asked Questions

What is the IUPAC name of methyl N-[2-[(R)-(3-chloro-2-fluorophenyl)-[(3R)-1-[[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate?
The IUPAC name of methyl N-[2-[(R)-(3-chloro-2-fluorophenyl)-[(3R)-1-[[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate (CID 16717938) is methyl N-[2-[(R)-(3-chloro-2-fluorophenyl)-[(3R)-1-[[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate.
What is the SMILES notation for methyl N-[2-[(R)-(3-chloro-2-fluorophenyl)-[(3R)-1-[[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate?
The canonical SMILES for methyl N-[2-[(R)-(3-chloro-2-fluorophenyl)-[(3R)-1-[[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate is CNC[C@H](CC1CCCCC1)NC(=O)N1CCC[C@@H]([C@@H](OCCNC(=O)OC)c2cccc(Cl)c2F)C1.
What is the InChIKey of methyl N-[2-[(R)-(3-chloro-2-fluorophenyl)-[(3R)-1-[[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate?
The InChIKey is RGGVWKWVEPJIBC-TYBLODHISA-N. The full InChI is InChI=1S/C27H42ClFN4O4/c1-30-17-21(16-19-8-4-3-5-9-19)32-26(34)33-14-7-10-20(18-33)25(37-15-13-31-27(35)36-2)22-11-6-12-23(28)24(22)29/h6,11-12,19-21,25,30H,3-5,7-10,13-18H2,1-2H3,(H,31,35)(H,32,34)/t20-,21+,25-/m1/s1.
What are the key properties of methyl N-[2-[(R)-(3-chloro-2-fluorophenyl)-[(3R)-1-[[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate?
methyl N-[2-[(R)-(3-chloro-2-fluorophenyl)-[(3R)-1-[[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate has a molecular weight of 541.11 g/mol, XLogP of 4.87, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[2-[(R)-(3-chloro-2-fluorophenyl)-[(3R)-1-[[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate is sourced from PubChem (CID 16717938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).