[(1S,2S,4S)-2-[[2-(dimethylamino)acetyl]amino]-4-[3-(trifluoromethyl)phenyl]cyclohexyl]carbamic acid

C18H24F3N3O3 — CID 139433640

IUPAC[(1S,2S,4S)-2-[[2-(dimethylamino)acetyl]amino]-4-[3-(trifluoromethyl)phenyl]cyclohexyl]carbamic acid
SMILESCN(C)CC(=O)N[C@H]1C[C@@H](c2cccc(C(F)(F)F)c2)CC[C@@H]1NC(=O)O
InChIInChI=1S/C18H24F3N3O3/c1-24(2)10-16(25)22-15-9-12(6-7-14(15)23-17(26)27)11-4-3-5-13(8-11)18(19,20)21/h3-5,8,12,14-15,23H,6-7,9-10H2,1-2H3,(H,22,25)(H,26,27)/t12-,14-,15-/m0/s1
InChIKeyZHCVDLDZYIFNLW-QEJZJMRPSA-N
MW387.40 g/mol
LogP2.66
Rot. Bonds5

About [(1S,2S,4S)-2-[[2-(dimethylamino)acetyl]amino]-4-[3-(trifluoromethyl)phenyl]cyclohexyl]carbamic acid

[(1S,2S,4S)-2-[[2-(dimethylamino)acetyl]amino]-4-[3-(trifluoromethyl)phenyl]cyclohexyl]carbamic acid (PubChem CID 139433640) has the molecular formula C18H24F3N3O3 and a molecular weight of 387.40 g/mol. Its IUPAC name is [(1S,2S,4S)-2-[[2-(dimethylamino)acetyl]amino]-4-[3-(trifluoromethyl)phenyl]cyclohexyl]carbamic acid.

Molecular Properties

Compound Name[(1S,2S,4S)-2-[[2-(dimethylamino)acetyl]amino]-4-[3-(trifluoromethyl)phenyl]cyclohexyl]carbamic acid
PubChem CID139433640
Molecular FormulaC18H24F3N3O3
Molecular Weight387.40 g/mol
Exact Mass387.18
IUPAC Name[(1S,2S,4S)-2-[[2-(dimethylamino)acetyl]amino]-4-[3-(trifluoromethyl)phenyl]cyclohexyl]carbamic acid
SMILESCN(C)CC(=O)N[C@H]1C[C@@H](c2cccc(C(F)(F)F)c2)CC[C@@H]1NC(=O)O
InChIInChI=1S/C18H24F3N3O3/c1-24(2)10-16(25)22-15-9-12(6-7-14(15)23-17(26)27)11-4-3-5-13(8-11)18(19,20)21/h3-5,8,12,14-15,23H,6-7,9-10H2,1-2H3,(H,22,25)(H,26,27)/t12-,14-,15-/m0/s1
InChIKeyZHCVDLDZYIFNLW-QEJZJMRPSA-N
XLogP2.66
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.40
LogP ≤ 52.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S,4S)-2-[[2-(dimethylamino)acetyl]amino]-4-[3-(trifluoromethyl)phenyl]cyclohexyl]carbamic acid?
The IUPAC name of [(1S,2S,4S)-2-[[2-(dimethylamino)acetyl]amino]-4-[3-(trifluoromethyl)phenyl]cyclohexyl]carbamic acid (CID 139433640) is [(1S,2S,4S)-2-[[2-(dimethylamino)acetyl]amino]-4-[3-(trifluoromethyl)phenyl]cyclohexyl]carbamic acid.
What is the SMILES notation for [(1S,2S,4S)-2-[[2-(dimethylamino)acetyl]amino]-4-[3-(trifluoromethyl)phenyl]cyclohexyl]carbamic acid?
The canonical SMILES for [(1S,2S,4S)-2-[[2-(dimethylamino)acetyl]amino]-4-[3-(trifluoromethyl)phenyl]cyclohexyl]carbamic acid is CN(C)CC(=O)N[C@H]1C[C@@H](c2cccc(C(F)(F)F)c2)CC[C@@H]1NC(=O)O.
What is the InChIKey of [(1S,2S,4S)-2-[[2-(dimethylamino)acetyl]amino]-4-[3-(trifluoromethyl)phenyl]cyclohexyl]carbamic acid?
The InChIKey is ZHCVDLDZYIFNLW-QEJZJMRPSA-N. The full InChI is InChI=1S/C18H24F3N3O3/c1-24(2)10-16(25)22-15-9-12(6-7-14(15)23-17(26)27)11-4-3-5-13(8-11)18(19,20)21/h3-5,8,12,14-15,23H,6-7,9-10H2,1-2H3,(H,22,25)(H,26,27)/t12-,14-,15-/m0/s1.
What are the key properties of [(1S,2S,4S)-2-[[2-(dimethylamino)acetyl]amino]-4-[3-(trifluoromethyl)phenyl]cyclohexyl]carbamic acid?
[(1S,2S,4S)-2-[[2-(dimethylamino)acetyl]amino]-4-[3-(trifluoromethyl)phenyl]cyclohexyl]carbamic acid has a molecular weight of 387.40 g/mol, XLogP of 2.66, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,4S)-2-[[2-(dimethylamino)acetyl]amino]-4-[3-(trifluoromethyl)phenyl]cyclohexyl]carbamic acid is sourced from PubChem (CID 139433640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).