4-[[(1S)-5,7-difluoro-1,2,3,4-tetrahydronaphthalen-1-yl]amino]cyclohexane-1-carboxylic acid

C17H21F2NO2 — CID 122034893

IUPAC4-[[(1S)-5,7-difluoro-1,2,3,4-tetrahydronaphthalen-1-yl]amino]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(N[C@H]2CCCc3c(F)cc(F)cc32)CC1
InChIInChI=1S/C17H21F2NO2/c18-11-8-14-13(15(19)9-11)2-1-3-16(14)20-12-6-4-10(5-7-12)17(21)22/h8-10,12,16,20H,1-7H2,(H,21,22)/t10?,12?,16-/m0/s1
InChIKeyCZYUECRGAXSVKR-MLHMAEKDSA-N
MW309.36 g/mol
LogP3.58
Rot. Bonds3

About 4-[[(1S)-5,7-difluoro-1,2,3,4-tetrahydronaphthalen-1-yl]amino]cyclohexane-1-carboxylic acid

4-[[(1S)-5,7-difluoro-1,2,3,4-tetrahydronaphthalen-1-yl]amino]cyclohexane-1-carboxylic acid (PubChem CID 122034893) has the molecular formula C17H21F2NO2 and a molecular weight of 309.36 g/mol. Its IUPAC name is 4-[[(1S)-5,7-difluoro-1,2,3,4-tetrahydronaphthalen-1-yl]amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[(1S)-5,7-difluoro-1,2,3,4-tetrahydronaphthalen-1-yl]amino]cyclohexane-1-carboxylic acid
PubChem CID122034893
Molecular FormulaC17H21F2NO2
Molecular Weight309.36 g/mol
Exact Mass309.15
IUPAC Name4-[[(1S)-5,7-difluoro-1,2,3,4-tetrahydronaphthalen-1-yl]amino]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(N[C@H]2CCCc3c(F)cc(F)cc32)CC1
InChIInChI=1S/C17H21F2NO2/c18-11-8-14-13(15(19)9-11)2-1-3-16(14)20-12-6-4-10(5-7-12)17(21)22/h8-10,12,16,20H,1-7H2,(H,21,22)/t10?,12?,16-/m0/s1
InChIKeyCZYUECRGAXSVKR-MLHMAEKDSA-N
XLogP3.58
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.36
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 4-[[(1S)-5,7-difluoro-1,2,3,4-tetrahydronaphthalen-1-yl]amino]cyclohexane-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[[(1S)-7-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl]amino]cyclohexane-1-carboxylic acid
CID 122033746
1-[[(1R)-5,7-difluoro-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]piperidine-3-carboxylic acid
CID 122015773
tert-butyl N-(5,7-difluoro-1,2,3,4-tetrahydronaphthalen-1-yl)carbamate
CID 134337615
2-(5,7-difluoro-1,2,3,4-tetrahydronaphthalen-1-yl)acetic acid
CID 84790871
(3S,4S)-1-[[(1R)-5,7-difluoro-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122015779
4-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ylamino)cyclohexane-1-carboxylic acid
CID 65054525
(1R)-4,6-difluoro-2,3-dihydro-1H-indene-1-carboxylic acid
CID 130665257
4-[[(1S)-7-propan-2-yl-1,2,3,4-tetrahydronaphthalen-1-yl]amino]cyclohexane-1-carboxylic acid
CID 122032353
4-[[2-(4-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]amino]cyclohexane-1-carboxylic acid
CID 122032933
(5S,6R)-6-amino-1,3-difluoro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ol
CID 51601053
2-[[3-[[(1S)-5,7-difluoro-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]cyclobutyl]-ethylamino]acetic acid
CID 122015758
(5S)-1,3-difluoro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ol
CID 79014382

Frequently Asked Questions

What is the IUPAC name of 4-[[(1S)-5,7-difluoro-1,2,3,4-tetrahydronaphthalen-1-yl]amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[(1S)-5,7-difluoro-1,2,3,4-tetrahydronaphthalen-1-yl]amino]cyclohexane-1-carboxylic acid (CID 122034893) is 4-[[(1S)-5,7-difluoro-1,2,3,4-tetrahydronaphthalen-1-yl]amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[(1S)-5,7-difluoro-1,2,3,4-tetrahydronaphthalen-1-yl]amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[(1S)-5,7-difluoro-1,2,3,4-tetrahydronaphthalen-1-yl]amino]cyclohexane-1-carboxylic acid is O=C(O)C1CCC(N[C@H]2CCCc3c(F)cc(F)cc32)CC1.
What is the InChIKey of 4-[[(1S)-5,7-difluoro-1,2,3,4-tetrahydronaphthalen-1-yl]amino]cyclohexane-1-carboxylic acid?
The InChIKey is CZYUECRGAXSVKR-MLHMAEKDSA-N. The full InChI is InChI=1S/C17H21F2NO2/c18-11-8-14-13(15(19)9-11)2-1-3-16(14)20-12-6-4-10(5-7-12)17(21)22/h8-10,12,16,20H,1-7H2,(H,21,22)/t10?,12?,16-/m0/s1.
What are the key properties of 4-[[(1S)-5,7-difluoro-1,2,3,4-tetrahydronaphthalen-1-yl]amino]cyclohexane-1-carboxylic acid?
4-[[(1S)-5,7-difluoro-1,2,3,4-tetrahydronaphthalen-1-yl]amino]cyclohexane-1-carboxylic acid has a molecular weight of 309.36 g/mol, XLogP of 3.58, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1S)-5,7-difluoro-1,2,3,4-tetrahydronaphthalen-1-yl]amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 122034893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).