(2R,3S)-3-amino-4-(3,5-difluoro-5-methylcyclohexa-1,3-dien-1-yl)-1-[[(1S)-7-ethyl-1,2,3,4,6,7-hexahydronaphthalen-1-yl]amino]butan-2-ol

C23H34F2N2O — CID 149057365

IUPAC(2R,3S)-3-amino-4-(3,5-difluoro-5-methylcyclohexa-1,3-dien-1-yl)-1-[[(1S)-7-ethyl-1,2,3,4,6,7-hexahydronaphthalen-1-yl]amino]butan-2-ol
SMILESCCC1C=C2C(=CC1)CCC[C@@H]2NC[C@@H](O)[C@@H](N)CC1=CC(F)=CC(C)(F)C1
InChIInChI=1S/C23H34F2N2O/c1-3-15-7-8-17-5-4-6-21(19(17)10-15)27-14-22(28)20(26)11-16-9-18(24)13-23(2,25)12-16/h8-10,13,15,20-22,27-28H,3-7,11-12,14,26H2,1-2H3/t15?,20-,21-,22+,23?/m0/s1
InChIKeyQLCJMFFSQUOMJD-AJVOQWOYSA-N
MW392.53 g/mol
LogP4.40
Rot. Bonds7

About (2R,3S)-3-amino-4-(3,5-difluoro-5-methylcyclohexa-1,3-dien-1-yl)-1-[[(1S)-7-ethyl-1,2,3,4,6,7-hexahydronaphthalen-1-yl]amino]butan-2-ol

(2R,3S)-3-amino-4-(3,5-difluoro-5-methylcyclohexa-1,3-dien-1-yl)-1-[[(1S)-7-ethyl-1,2,3,4,6,7-hexahydronaphthalen-1-yl]amino]butan-2-ol (PubChem CID 149057365) has the molecular formula C23H34F2N2O and a molecular weight of 392.53 g/mol. Its IUPAC name is (2R,3S)-3-amino-4-(3,5-difluoro-5-methylcyclohexa-1,3-dien-1-yl)-1-[[(1S)-7-ethyl-1,2,3,4,6,7-hexahydronaphthalen-1-yl]amino]butan-2-ol.

Molecular Properties

Compound Name(2R,3S)-3-amino-4-(3,5-difluoro-5-methylcyclohexa-1,3-dien-1-yl)-1-[[(1S)-7-ethyl-1,2,3,4,6,7-hexahydronaphthalen-1-yl]amino]butan-2-ol
PubChem CID149057365
Molecular FormulaC23H34F2N2O
Molecular Weight392.53 g/mol
Exact Mass392.26
IUPAC Name(2R,3S)-3-amino-4-(3,5-difluoro-5-methylcyclohexa-1,3-dien-1-yl)-1-[[(1S)-7-ethyl-1,2,3,4,6,7-hexahydronaphthalen-1-yl]amino]butan-2-ol
SMILESCCC1C=C2C(=CC1)CCC[C@@H]2NC[C@@H](O)[C@@H](N)CC1=CC(F)=CC(C)(F)C1
InChIInChI=1S/C23H34F2N2O/c1-3-15-7-8-17-5-4-6-21(19(17)10-15)27-14-22(28)20(26)11-16-9-18(24)13-23(2,25)12-16/h8-10,13,15,20-22,27-28H,3-7,11-12,14,26H2,1-2H3/t15?,20-,21-,22+,23?/m0/s1
InChIKeyQLCJMFFSQUOMJD-AJVOQWOYSA-N
XLogP4.40
TPSA58.28 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.53
LogP ≤ 54.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (2R,3S)-3-amino-4-(3,5-difluoro-5-methylcyclohexa-1,3-dien-1-yl)-1-[[(1S)-7-ethyl-1,2,3,4,6,7-hexahydronaphthalen-1-yl]amino]butan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-3-amino-4-(3,5-difluoro-5-methylcyclohexa-1,3-dien-1-yl)-1-[[(1S)-7-ethyl-1,2,3,4,6,7-hexahydronaphthalen-1-yl]amino]butan-2-ol?
The IUPAC name of (2R,3S)-3-amino-4-(3,5-difluoro-5-methylcyclohexa-1,3-dien-1-yl)-1-[[(1S)-7-ethyl-1,2,3,4,6,7-hexahydronaphthalen-1-yl]amino]butan-2-ol (CID 149057365) is (2R,3S)-3-amino-4-(3,5-difluoro-5-methylcyclohexa-1,3-dien-1-yl)-1-[[(1S)-7-ethyl-1,2,3,4,6,7-hexahydronaphthalen-1-yl]amino]butan-2-ol.
What is the SMILES notation for (2R,3S)-3-amino-4-(3,5-difluoro-5-methylcyclohexa-1,3-dien-1-yl)-1-[[(1S)-7-ethyl-1,2,3,4,6,7-hexahydronaphthalen-1-yl]amino]butan-2-ol?
The canonical SMILES for (2R,3S)-3-amino-4-(3,5-difluoro-5-methylcyclohexa-1,3-dien-1-yl)-1-[[(1S)-7-ethyl-1,2,3,4,6,7-hexahydronaphthalen-1-yl]amino]butan-2-ol is CCC1C=C2C(=CC1)CCC[C@@H]2NC[C@@H](O)[C@@H](N)CC1=CC(F)=CC(C)(F)C1.
What is the InChIKey of (2R,3S)-3-amino-4-(3,5-difluoro-5-methylcyclohexa-1,3-dien-1-yl)-1-[[(1S)-7-ethyl-1,2,3,4,6,7-hexahydronaphthalen-1-yl]amino]butan-2-ol?
The InChIKey is QLCJMFFSQUOMJD-AJVOQWOYSA-N. The full InChI is InChI=1S/C23H34F2N2O/c1-3-15-7-8-17-5-4-6-21(19(17)10-15)27-14-22(28)20(26)11-16-9-18(24)13-23(2,25)12-16/h8-10,13,15,20-22,27-28H,3-7,11-12,14,26H2,1-2H3/t15?,20-,21-,22+,23?/m0/s1.
What are the key properties of (2R,3S)-3-amino-4-(3,5-difluoro-5-methylcyclohexa-1,3-dien-1-yl)-1-[[(1S)-7-ethyl-1,2,3,4,6,7-hexahydronaphthalen-1-yl]amino]butan-2-ol?
(2R,3S)-3-amino-4-(3,5-difluoro-5-methylcyclohexa-1,3-dien-1-yl)-1-[[(1S)-7-ethyl-1,2,3,4,6,7-hexahydronaphthalen-1-yl]amino]butan-2-ol has a molecular weight of 392.53 g/mol, XLogP of 4.40, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-3-amino-4-(3,5-difluoro-5-methylcyclohexa-1,3-dien-1-yl)-1-[[(1S)-7-ethyl-1,2,3,4,6,7-hexahydronaphthalen-1-yl]amino]butan-2-ol is sourced from PubChem (CID 149057365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).