methyl N-[2-[(R)-[(3R)-1-[(2-amino-3-cyclohexylpropyl)carbamoyl]piperidin-3-yl]-(3-chloro-2-fluorophenyl)methoxy]ethyl]carbamate

C26H40ClFN4O4 — CID 59201380

IUPACmethyl N-[2-[(R)-[(3R)-1-[(2-amino-3-cyclohexylpropyl)carbamoyl]piperidin-3-yl]-(3-chloro-2-fluorophenyl)methoxy]ethyl]carbamate
SMILESCOC(=O)NCCO[C@@H](c1cccc(Cl)c1F)[C@@H]1CCCN(C(=O)NCC(N)CC2CCCCC2)C1
InChIInChI=1S/C26H40ClFN4O4/c1-35-26(34)30-12-14-36-24(21-10-5-11-22(27)23(21)28)19-9-6-13-32(17-19)25(33)31-16-20(29)15-18-7-3-2-4-8-18/h5,10-11,18-20,24H,2-4,6-9,12-17,29H2,1H3,(H,30,34)(H,31,33)/t19-,20?,24-/m1/s1
InChIKeyLEFHOUMETNQXAG-XARDSYGASA-N
MW527.08 g/mol
LogP4.61
Rot. Bonds10

About methyl N-[2-[(R)-[(3R)-1-[(2-amino-3-cyclohexylpropyl)carbamoyl]piperidin-3-yl]-(3-chloro-2-fluorophenyl)methoxy]ethyl]carbamate

methyl N-[2-[(R)-[(3R)-1-[(2-amino-3-cyclohexylpropyl)carbamoyl]piperidin-3-yl]-(3-chloro-2-fluorophenyl)methoxy]ethyl]carbamate (PubChem CID 59201380) has the molecular formula C26H40ClFN4O4 and a molecular weight of 527.08 g/mol. Its IUPAC name is methyl N-[2-[(R)-[(3R)-1-[(2-amino-3-cyclohexylpropyl)carbamoyl]piperidin-3-yl]-(3-chloro-2-fluorophenyl)methoxy]ethyl]carbamate.

Molecular Properties

Compound Namemethyl N-[2-[(R)-[(3R)-1-[(2-amino-3-cyclohexylpropyl)carbamoyl]piperidin-3-yl]-(3-chloro-2-fluorophenyl)methoxy]ethyl]carbamate
PubChem CID59201380
Molecular FormulaC26H40ClFN4O4
Molecular Weight527.08 g/mol
Exact Mass526.27
IUPAC Namemethyl N-[2-[(R)-[(3R)-1-[(2-amino-3-cyclohexylpropyl)carbamoyl]piperidin-3-yl]-(3-chloro-2-fluorophenyl)methoxy]ethyl]carbamate
SMILESCOC(=O)NCCO[C@@H](c1cccc(Cl)c1F)[C@@H]1CCCN(C(=O)NCC(N)CC2CCCCC2)C1
InChIInChI=1S/C26H40ClFN4O4/c1-35-26(34)30-12-14-36-24(21-10-5-11-22(27)23(21)28)19-9-6-13-32(17-19)25(33)31-16-20(29)15-18-7-3-2-4-8-18/h5,10-11,18-20,24H,2-4,6-9,12-17,29H2,1H3,(H,30,34)(H,31,33)/t19-,20?,24-/m1/s1
InChIKeyLEFHOUMETNQXAG-XARDSYGASA-N
XLogP4.61
TPSA105.92 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.08
LogP ≤ 54.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl N-[2-[(R)-[(3R)-1-[(2-amino-3-cyclohexylpropyl)carbamoyl]piperidin-3-yl]-(3-chloro-2-fluorophenyl)methoxy]ethyl]carbamate?
The IUPAC name of methyl N-[2-[(R)-[(3R)-1-[(2-amino-3-cyclohexylpropyl)carbamoyl]piperidin-3-yl]-(3-chloro-2-fluorophenyl)methoxy]ethyl]carbamate (CID 59201380) is methyl N-[2-[(R)-[(3R)-1-[(2-amino-3-cyclohexylpropyl)carbamoyl]piperidin-3-yl]-(3-chloro-2-fluorophenyl)methoxy]ethyl]carbamate.
What is the SMILES notation for methyl N-[2-[(R)-[(3R)-1-[(2-amino-3-cyclohexylpropyl)carbamoyl]piperidin-3-yl]-(3-chloro-2-fluorophenyl)methoxy]ethyl]carbamate?
The canonical SMILES for methyl N-[2-[(R)-[(3R)-1-[(2-amino-3-cyclohexylpropyl)carbamoyl]piperidin-3-yl]-(3-chloro-2-fluorophenyl)methoxy]ethyl]carbamate is COC(=O)NCCO[C@@H](c1cccc(Cl)c1F)[C@@H]1CCCN(C(=O)NCC(N)CC2CCCCC2)C1.
What is the InChIKey of methyl N-[2-[(R)-[(3R)-1-[(2-amino-3-cyclohexylpropyl)carbamoyl]piperidin-3-yl]-(3-chloro-2-fluorophenyl)methoxy]ethyl]carbamate?
The InChIKey is LEFHOUMETNQXAG-XARDSYGASA-N. The full InChI is InChI=1S/C26H40ClFN4O4/c1-35-26(34)30-12-14-36-24(21-10-5-11-22(27)23(21)28)19-9-6-13-32(17-19)25(33)31-16-20(29)15-18-7-3-2-4-8-18/h5,10-11,18-20,24H,2-4,6-9,12-17,29H2,1H3,(H,30,34)(H,31,33)/t19-,20?,24-/m1/s1.
What are the key properties of methyl N-[2-[(R)-[(3R)-1-[(2-amino-3-cyclohexylpropyl)carbamoyl]piperidin-3-yl]-(3-chloro-2-fluorophenyl)methoxy]ethyl]carbamate?
methyl N-[2-[(R)-[(3R)-1-[(2-amino-3-cyclohexylpropyl)carbamoyl]piperidin-3-yl]-(3-chloro-2-fluorophenyl)methoxy]ethyl]carbamate has a molecular weight of 527.08 g/mol, XLogP of 4.61, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[2-[(R)-[(3R)-1-[(2-amino-3-cyclohexylpropyl)carbamoyl]piperidin-3-yl]-(3-chloro-2-fluorophenyl)methoxy]ethyl]carbamate is sourced from PubChem (CID 59201380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).