methyl N-[2-[(R)-(3-chloro-2-fluorophenyl)-[(3R)-1-[[(3S,4R)-4-(2-methylpropyl)piperidin-3-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate

C26H40ClFN4O4 — CID 59201723

IUPACmethyl N-[2-[(R)-(3-chloro-2-fluorophenyl)-[(3R)-1-[[(3S,4R)-4-(2-methylpropyl)piperidin-3-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate
SMILESCOC(=O)NCCO[C@@H](c1cccc(Cl)c1F)[C@@H]1CCCN(C(=O)N[C@@H]2CNCC[C@H]2CC(C)C)C1
InChIInChI=1S/C26H40ClFN4O4/c1-17(2)14-18-9-10-29-15-22(18)31-25(33)32-12-5-6-19(16-32)24(36-13-11-30-26(34)35-3)20-7-4-8-21(27)23(20)28/h4,7-8,17-19,22,24,29H,5-6,9-16H2,1-3H3,(H,30,34)(H,31,33)/t18-,19+,22+,24+/m0/s1
InChIKeyGWRNYKKCSVZHNS-JDKSZYQJSA-N
MW527.08 g/mol
LogP4.34
Rot. Bonds9

About methyl N-[2-[(R)-(3-chloro-2-fluorophenyl)-[(3R)-1-[[(3S,4R)-4-(2-methylpropyl)piperidin-3-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate

methyl N-[2-[(R)-(3-chloro-2-fluorophenyl)-[(3R)-1-[[(3S,4R)-4-(2-methylpropyl)piperidin-3-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate (PubChem CID 59201723) has the molecular formula C26H40ClFN4O4 and a molecular weight of 527.08 g/mol. Its IUPAC name is methyl N-[2-[(R)-(3-chloro-2-fluorophenyl)-[(3R)-1-[[(3S,4R)-4-(2-methylpropyl)piperidin-3-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate.

Molecular Properties

Compound Namemethyl N-[2-[(R)-(3-chloro-2-fluorophenyl)-[(3R)-1-[[(3S,4R)-4-(2-methylpropyl)piperidin-3-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate
PubChem CID59201723
Molecular FormulaC26H40ClFN4O4
Molecular Weight527.08 g/mol
Exact Mass526.27
IUPAC Namemethyl N-[2-[(R)-(3-chloro-2-fluorophenyl)-[(3R)-1-[[(3S,4R)-4-(2-methylpropyl)piperidin-3-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate
SMILESCOC(=O)NCCO[C@@H](c1cccc(Cl)c1F)[C@@H]1CCCN(C(=O)N[C@@H]2CNCC[C@H]2CC(C)C)C1
InChIInChI=1S/C26H40ClFN4O4/c1-17(2)14-18-9-10-29-15-22(18)31-25(33)32-12-5-6-19(16-32)24(36-13-11-30-26(34)35-3)20-7-4-8-21(27)23(20)28/h4,7-8,17-19,22,24,29H,5-6,9-16H2,1-3H3,(H,30,34)(H,31,33)/t18-,19+,22+,24+/m0/s1
InChIKeyGWRNYKKCSVZHNS-JDKSZYQJSA-N
XLogP4.34
TPSA91.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.08
LogP ≤ 54.34
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-[[(3S,4R)-4-(2-methylpropyl)piperidin-3-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[2-[(R)-(3-chloro-2-fluorophenyl)-[(3R)-1-[[(3S,4R)-4-(2-methylpropyl)piperidin-3-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate?
The IUPAC name of methyl N-[2-[(R)-(3-chloro-2-fluorophenyl)-[(3R)-1-[[(3S,4R)-4-(2-methylpropyl)piperidin-3-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate (CID 59201723) is methyl N-[2-[(R)-(3-chloro-2-fluorophenyl)-[(3R)-1-[[(3S,4R)-4-(2-methylpropyl)piperidin-3-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate.
What is the SMILES notation for methyl N-[2-[(R)-(3-chloro-2-fluorophenyl)-[(3R)-1-[[(3S,4R)-4-(2-methylpropyl)piperidin-3-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate?
The canonical SMILES for methyl N-[2-[(R)-(3-chloro-2-fluorophenyl)-[(3R)-1-[[(3S,4R)-4-(2-methylpropyl)piperidin-3-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate is COC(=O)NCCO[C@@H](c1cccc(Cl)c1F)[C@@H]1CCCN(C(=O)N[C@@H]2CNCC[C@H]2CC(C)C)C1.
What is the InChIKey of methyl N-[2-[(R)-(3-chloro-2-fluorophenyl)-[(3R)-1-[[(3S,4R)-4-(2-methylpropyl)piperidin-3-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate?
The InChIKey is GWRNYKKCSVZHNS-JDKSZYQJSA-N. The full InChI is InChI=1S/C26H40ClFN4O4/c1-17(2)14-18-9-10-29-15-22(18)31-25(33)32-12-5-6-19(16-32)24(36-13-11-30-26(34)35-3)20-7-4-8-21(27)23(20)28/h4,7-8,17-19,22,24,29H,5-6,9-16H2,1-3H3,(H,30,34)(H,31,33)/t18-,19+,22+,24+/m0/s1.
What are the key properties of methyl N-[2-[(R)-(3-chloro-2-fluorophenyl)-[(3R)-1-[[(3S,4R)-4-(2-methylpropyl)piperidin-3-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate?
methyl N-[2-[(R)-(3-chloro-2-fluorophenyl)-[(3R)-1-[[(3S,4R)-4-(2-methylpropyl)piperidin-3-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate has a molecular weight of 527.08 g/mol, XLogP of 4.34, 9 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-[[(3S,4R)-4-(2-methylpropyl)piperidin-3-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate is sourced from PubChem (CID 59201723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).