methyl N-[(4S)-4-[(3R)-1-[[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]carbamoyl]piperidin-3-yl]-4-(3,5-difluorophenyl)-4-hydroxybutyl]carbamate

About methyl N-[(4S)-4-[(3R)-1-[[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]carbamoyl]piperidin-3-yl]-4-(3,5-difluorophenyl)-4-hydroxybutyl]carbamate

methyl N-[(4S)-4-[(3R)-1-[[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]carbamoyl]piperidin-3-yl]-4-(3,5-difluorophenyl)-4-hydroxybutyl]carbamate (PubChem CID 59201558) has the molecular formula C28H44F2N4O4 and a molecular weight of 538.68 g/mol. Its IUPAC name is methyl N-[(4S)-4-[(3R)-1-[[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]carbamoyl]piperidin-3-yl]-4-(3,5-difluorophenyl)-4-hydroxybutyl]carbamate.

Molecular Properties

Compound Name	methyl N-[(4S)-4-[(3R)-1-[[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]carbamoyl]piperidin-3-yl]-4-(3,5-difluorophenyl)-4-hydroxybutyl]carbamate
PubChem CID	59201558
Molecular Formula	C28H44F2N4O4
Molecular Weight	538.68 g/mol
Exact Mass	538.33
IUPAC Name	methyl N-[(4S)-4-[(3R)-1-[[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]carbamoyl]piperidin-3-yl]-4-(3,5-difluorophenyl)-4-hydroxybutyl]carbamate
SMILES	CNC[C@H](CC1CCCCC1)NC(=O)N1CCC[C@@H]([C@@](O)(CCCNC(=O)OC)c2cc(F)cc(F)c2)C1
InChI	InChI=1S/C28H44F2N4O4/c1-31-18-25(14-20-8-4-3-5-9-20)33-26(35)34-13-6-10-21(19-34)28(37,11-7-12-32-27(36)38-2)22-15-23(29)17-24(30)16-22/h15-17,20-21,25,31,37H,3-14,18-19H2,1-2H3,(H,32,36)(H,33,35)/t21-,25+,28+/m1/s1
InChIKey	RISZSDXKWXVTGS-ZNFSXRAMSA-N
XLogP	4.27
TPSA	102.93 Å²
H-Bond Donors	4
H-Bond Acceptors	5
Rotatable Bonds	11
Heavy Atoms	38
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.68
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of methyl N-[(4S)-4-[(3R)-1-[[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]carbamoyl]piperidin-3-yl]-4-(3,5-difluorophenyl)-4-hydroxybutyl]carbamate?

The IUPAC name of methyl N-[(4S)-4-[(3R)-1-[[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]carbamoyl]piperidin-3-yl]-4-(3,5-difluorophenyl)-4-hydroxybutyl]carbamate (CID 59201558) is methyl N-[(4S)-4-[(3R)-1-[[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]carbamoyl]piperidin-3-yl]-4-(3,5-difluorophenyl)-4-hydroxybutyl]carbamate.

What is the SMILES notation for methyl N-[(4S)-4-[(3R)-1-[[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]carbamoyl]piperidin-3-yl]-4-(3,5-difluorophenyl)-4-hydroxybutyl]carbamate?

The canonical SMILES for methyl N-[(4S)-4-[(3R)-1-[[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]carbamoyl]piperidin-3-yl]-4-(3,5-difluorophenyl)-4-hydroxybutyl]carbamate is CNC[C@H](CC1CCCCC1)NC(=O)N1CCC[C@@H]([C@@](O)(CCCNC(=O)OC)c2cc(F)cc(F)c2)C1.

What is the InChIKey of methyl N-[(4S)-4-[(3R)-1-[[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]carbamoyl]piperidin-3-yl]-4-(3,5-difluorophenyl)-4-hydroxybutyl]carbamate?

The InChIKey is RISZSDXKWXVTGS-ZNFSXRAMSA-N. The full InChI is InChI=1S/C28H44F2N4O4/c1-31-18-25(14-20-8-4-3-5-9-20)33-26(35)34-13-6-10-21(19-34)28(37,11-7-12-32-27(36)38-2)22-15-23(29)17-24(30)16-22/h15-17,20-21,25,31,37H,3-14,18-19H2,1-2H3,(H,32,36)(H,33,35)/t21-,25+,28+/m1/s1.

What are the key properties of methyl N-[(4S)-4-[(3R)-1-[[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]carbamoyl]piperidin-3-yl]-4-(3,5-difluorophenyl)-4-hydroxybutyl]carbamate?

methyl N-[(4S)-4-[(3R)-1-[[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]carbamoyl]piperidin-3-yl]-4-(3,5-difluorophenyl)-4-hydroxybutyl]carbamate has a molecular weight of 538.68 g/mol, XLogP of 4.27, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(4S)-4-[(3R)-1-[[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]carbamoyl]piperidin-3-yl]-4-(3,5-difluorophenyl)-4-hydroxybutyl]carbamate is sourced from PubChem (CID 59201558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).