(2R,4S,5S)-5-amino-2-[(4,4-difluorocyclohexyl)methyl]-4-hydroxy-N-methyl-6-phenylhexanamide

C20H30F2N2O2 — CID 68897043

IUPAC(2R,4S,5S)-5-amino-2-[(4,4-difluorocyclohexyl)methyl]-4-hydroxy-N-methyl-6-phenylhexanamide
SMILESCNC(=O)[C@H](CC1CCC(F)(F)CC1)C[C@H](O)[C@@H](N)Cc1ccccc1
InChIInChI=1S/C20H30F2N2O2/c1-24-19(26)16(11-15-7-9-20(21,22)10-8-15)13-18(25)17(23)12-14-5-3-2-4-6-14/h2-6,15-18,25H,7-13,23H2,1H3,(H,24,26)/t16-,17+,18+/m1/s1
InChIKeyYLKFTBSFQOMPEL-SQNIBIBYSA-N
MW368.47 g/mol
LogP2.89
Rot. Bonds8

About (2R,4S,5S)-5-amino-2-[(4,4-difluorocyclohexyl)methyl]-4-hydroxy-N-methyl-6-phenylhexanamide

(2R,4S,5S)-5-amino-2-[(4,4-difluorocyclohexyl)methyl]-4-hydroxy-N-methyl-6-phenylhexanamide (PubChem CID 68897043) has the molecular formula C20H30F2N2O2 and a molecular weight of 368.47 g/mol. Its IUPAC name is (2R,4S,5S)-5-amino-2-[(4,4-difluorocyclohexyl)methyl]-4-hydroxy-N-methyl-6-phenylhexanamide.

Molecular Properties

Compound Name(2R,4S,5S)-5-amino-2-[(4,4-difluorocyclohexyl)methyl]-4-hydroxy-N-methyl-6-phenylhexanamide
PubChem CID68897043
Molecular FormulaC20H30F2N2O2
Molecular Weight368.47 g/mol
Exact Mass368.23
IUPAC Name(2R,4S,5S)-5-amino-2-[(4,4-difluorocyclohexyl)methyl]-4-hydroxy-N-methyl-6-phenylhexanamide
SMILESCNC(=O)[C@H](CC1CCC(F)(F)CC1)C[C@H](O)[C@@H](N)Cc1ccccc1
InChIInChI=1S/C20H30F2N2O2/c1-24-19(26)16(11-15-7-9-20(21,22)10-8-15)13-18(25)17(23)12-14-5-3-2-4-6-14/h2-6,15-18,25H,7-13,23H2,1H3,(H,24,26)/t16-,17+,18+/m1/s1
InChIKeyYLKFTBSFQOMPEL-SQNIBIBYSA-N
XLogP2.89
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.47
LogP ≤ 52.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2R,4S,5S)-5-amino-2-[(4,4-difluorocyclohexyl)methyl]-4-hydroxy-N-methyl-6-phenylhexanamide?
The IUPAC name of (2R,4S,5S)-5-amino-2-[(4,4-difluorocyclohexyl)methyl]-4-hydroxy-N-methyl-6-phenylhexanamide (CID 68897043) is (2R,4S,5S)-5-amino-2-[(4,4-difluorocyclohexyl)methyl]-4-hydroxy-N-methyl-6-phenylhexanamide.
What is the SMILES notation for (2R,4S,5S)-5-amino-2-[(4,4-difluorocyclohexyl)methyl]-4-hydroxy-N-methyl-6-phenylhexanamide?
The canonical SMILES for (2R,4S,5S)-5-amino-2-[(4,4-difluorocyclohexyl)methyl]-4-hydroxy-N-methyl-6-phenylhexanamide is CNC(=O)[C@H](CC1CCC(F)(F)CC1)C[C@H](O)[C@@H](N)Cc1ccccc1.
What is the InChIKey of (2R,4S,5S)-5-amino-2-[(4,4-difluorocyclohexyl)methyl]-4-hydroxy-N-methyl-6-phenylhexanamide?
The InChIKey is YLKFTBSFQOMPEL-SQNIBIBYSA-N. The full InChI is InChI=1S/C20H30F2N2O2/c1-24-19(26)16(11-15-7-9-20(21,22)10-8-15)13-18(25)17(23)12-14-5-3-2-4-6-14/h2-6,15-18,25H,7-13,23H2,1H3,(H,24,26)/t16-,17+,18+/m1/s1.
What are the key properties of (2R,4S,5S)-5-amino-2-[(4,4-difluorocyclohexyl)methyl]-4-hydroxy-N-methyl-6-phenylhexanamide?
(2R,4S,5S)-5-amino-2-[(4,4-difluorocyclohexyl)methyl]-4-hydroxy-N-methyl-6-phenylhexanamide has a molecular weight of 368.47 g/mol, XLogP of 2.89, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S,5S)-5-amino-2-[(4,4-difluorocyclohexyl)methyl]-4-hydroxy-N-methyl-6-phenylhexanamide is sourced from PubChem (CID 68897043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).