methyl N-[2-[(R)-[(3R)-1-[[1-cyclohexyl-3-hydroxy-4-(methylamino)butan-2-yl]carbamoyl]piperidin-3-yl]-(3-fluorophenyl)methoxy]ethyl]carbamate

C28H45FN4O5 — CID 66862574

IUPACmethyl N-[2-[(R)-[(3R)-1-[[1-cyclohexyl-3-hydroxy-4-(methylamino)butan-2-yl]carbamoyl]piperidin-3-yl]-(3-fluorophenyl)methoxy]ethyl]carbamate
SMILESCNCC(O)C(CC1CCCCC1)NC(=O)N1CCC[C@@H]([C@@H](OCCNC(=O)OC)c2cccc(F)c2)C1
InChIInChI=1S/C28H45FN4O5/c1-30-18-25(34)24(16-20-8-4-3-5-9-20)32-27(35)33-14-7-11-22(19-33)26(21-10-6-12-23(29)17-21)38-15-13-31-28(36)37-2/h6,10,12,17,20,22,24-26,30,34H,3-5,7-9,11,13-16,18-19H2,1-2H3,(H,31,36)(H,32,35)/t22-,24?,25?,26+/m1/s1
InChIKeyGRUVAIQINZTNSI-KBQCUQOTSA-N
MW536.69 g/mol
LogP3.58
Rot. Bonds12

About methyl N-[2-[(R)-[(3R)-1-[[1-cyclohexyl-3-hydroxy-4-(methylamino)butan-2-yl]carbamoyl]piperidin-3-yl]-(3-fluorophenyl)methoxy]ethyl]carbamate

methyl N-[2-[(R)-[(3R)-1-[[1-cyclohexyl-3-hydroxy-4-(methylamino)butan-2-yl]carbamoyl]piperidin-3-yl]-(3-fluorophenyl)methoxy]ethyl]carbamate (PubChem CID 66862574) has the molecular formula C28H45FN4O5 and a molecular weight of 536.69 g/mol. Its IUPAC name is methyl N-[2-[(R)-[(3R)-1-[[1-cyclohexyl-3-hydroxy-4-(methylamino)butan-2-yl]carbamoyl]piperidin-3-yl]-(3-fluorophenyl)methoxy]ethyl]carbamate.

Molecular Properties

Compound Namemethyl N-[2-[(R)-[(3R)-1-[[1-cyclohexyl-3-hydroxy-4-(methylamino)butan-2-yl]carbamoyl]piperidin-3-yl]-(3-fluorophenyl)methoxy]ethyl]carbamate
PubChem CID66862574
Molecular FormulaC28H45FN4O5
Molecular Weight536.69 g/mol
Exact Mass536.34
IUPAC Namemethyl N-[2-[(R)-[(3R)-1-[[1-cyclohexyl-3-hydroxy-4-(methylamino)butan-2-yl]carbamoyl]piperidin-3-yl]-(3-fluorophenyl)methoxy]ethyl]carbamate
SMILESCNCC(O)C(CC1CCCCC1)NC(=O)N1CCC[C@@H]([C@@H](OCCNC(=O)OC)c2cccc(F)c2)C1
InChIInChI=1S/C28H45FN4O5/c1-30-18-25(34)24(16-20-8-4-3-5-9-20)32-27(35)33-14-7-11-22(19-33)26(21-10-6-12-23(29)17-21)38-15-13-31-28(36)37-2/h6,10,12,17,20,22,24-26,30,34H,3-5,7-9,11,13-16,18-19H2,1-2H3,(H,31,36)(H,32,35)/t22-,24?,25?,26+/m1/s1
InChIKeyGRUVAIQINZTNSI-KBQCUQOTSA-N
XLogP3.58
TPSA112.16 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.69
LogP ≤ 53.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl N-[2-[(R)-[(3R)-1-[[1-cyclohexyl-3-hydroxy-4-(methylamino)butan-2-yl]carbamoyl]piperidin-3-yl]-(3-fluorophenyl)methoxy]ethyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[2-[(R)-[(3R)-1-[[1-cyclohexyl-3-hydroxy-4-(methylamino)butan-2-yl]carbamoyl]piperidin-3-yl]-(3-fluorophenyl)methoxy]ethyl]carbamate?
The IUPAC name of methyl N-[2-[(R)-[(3R)-1-[[1-cyclohexyl-3-hydroxy-4-(methylamino)butan-2-yl]carbamoyl]piperidin-3-yl]-(3-fluorophenyl)methoxy]ethyl]carbamate (CID 66862574) is methyl N-[2-[(R)-[(3R)-1-[[1-cyclohexyl-3-hydroxy-4-(methylamino)butan-2-yl]carbamoyl]piperidin-3-yl]-(3-fluorophenyl)methoxy]ethyl]carbamate.
What is the SMILES notation for methyl N-[2-[(R)-[(3R)-1-[[1-cyclohexyl-3-hydroxy-4-(methylamino)butan-2-yl]carbamoyl]piperidin-3-yl]-(3-fluorophenyl)methoxy]ethyl]carbamate?
The canonical SMILES for methyl N-[2-[(R)-[(3R)-1-[[1-cyclohexyl-3-hydroxy-4-(methylamino)butan-2-yl]carbamoyl]piperidin-3-yl]-(3-fluorophenyl)methoxy]ethyl]carbamate is CNCC(O)C(CC1CCCCC1)NC(=O)N1CCC[C@@H]([C@@H](OCCNC(=O)OC)c2cccc(F)c2)C1.
What is the InChIKey of methyl N-[2-[(R)-[(3R)-1-[[1-cyclohexyl-3-hydroxy-4-(methylamino)butan-2-yl]carbamoyl]piperidin-3-yl]-(3-fluorophenyl)methoxy]ethyl]carbamate?
The InChIKey is GRUVAIQINZTNSI-KBQCUQOTSA-N. The full InChI is InChI=1S/C28H45FN4O5/c1-30-18-25(34)24(16-20-8-4-3-5-9-20)32-27(35)33-14-7-11-22(19-33)26(21-10-6-12-23(29)17-21)38-15-13-31-28(36)37-2/h6,10,12,17,20,22,24-26,30,34H,3-5,7-9,11,13-16,18-19H2,1-2H3,(H,31,36)(H,32,35)/t22-,24?,25?,26+/m1/s1.
What are the key properties of methyl N-[2-[(R)-[(3R)-1-[[1-cyclohexyl-3-hydroxy-4-(methylamino)butan-2-yl]carbamoyl]piperidin-3-yl]-(3-fluorophenyl)methoxy]ethyl]carbamate?
methyl N-[2-[(R)-[(3R)-1-[[1-cyclohexyl-3-hydroxy-4-(methylamino)butan-2-yl]carbamoyl]piperidin-3-yl]-(3-fluorophenyl)methoxy]ethyl]carbamate has a molecular weight of 536.69 g/mol, XLogP of 3.58, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[2-[(R)-[(3R)-1-[[1-cyclohexyl-3-hydroxy-4-(methylamino)butan-2-yl]carbamoyl]piperidin-3-yl]-(3-fluorophenyl)methoxy]ethyl]carbamate is sourced from PubChem (CID 66862574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).