(1R,2R,6S)-2-[[2-fluoro-4-(trifluoromethyl)phenyl]carbamoyl]-6-[4-(1H-pyrazol-5-yl)phenyl]cyclohexane-1-carboxylic acid

C24H21F4N3O3 — CID 172618618

IUPAC(1R,2R,6S)-2-[[2-fluoro-4-(trifluoromethyl)phenyl]carbamoyl]-6-[4-(1H-pyrazol-5-yl)phenyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)[C@@H]1[C@@H](c2ccc(-c3ccn[nH]3)cc2)CCC[C@H]1C(=O)Nc1ccc(C(F)(F)F)cc1F
InChIInChI=1S/C24H21F4N3O3/c25-18-12-15(24(26,27)28)8-9-20(18)30-22(32)17-3-1-2-16(21(17)23(33)34)13-4-6-14(7-5-13)19-10-11-29-31-19/h4-12,16-17,21H,1-3H2,(H,29,31)(H,30,32)(H,33,34)/t16-,17-,21-/m1/s1
InChIKeyFOMOTDASHVCJMV-CBGDNZLLSA-N
MW475.44 g/mol
LogP5.46
Rot. Bonds5

About (1R,2R,6S)-2-[[2-fluoro-4-(trifluoromethyl)phenyl]carbamoyl]-6-[4-(1H-pyrazol-5-yl)phenyl]cyclohexane-1-carboxylic acid

(1R,2R,6S)-2-[[2-fluoro-4-(trifluoromethyl)phenyl]carbamoyl]-6-[4-(1H-pyrazol-5-yl)phenyl]cyclohexane-1-carboxylic acid (PubChem CID 172618618) has the molecular formula C24H21F4N3O3 and a molecular weight of 475.44 g/mol. Its IUPAC name is (1R,2R,6S)-2-[[2-fluoro-4-(trifluoromethyl)phenyl]carbamoyl]-6-[4-(1H-pyrazol-5-yl)phenyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name(1R,2R,6S)-2-[[2-fluoro-4-(trifluoromethyl)phenyl]carbamoyl]-6-[4-(1H-pyrazol-5-yl)phenyl]cyclohexane-1-carboxylic acid
PubChem CID172618618
Molecular FormulaC24H21F4N3O3
Molecular Weight475.44 g/mol
Exact Mass475.15
IUPAC Name(1R,2R,6S)-2-[[2-fluoro-4-(trifluoromethyl)phenyl]carbamoyl]-6-[4-(1H-pyrazol-5-yl)phenyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)[C@@H]1[C@@H](c2ccc(-c3ccn[nH]3)cc2)CCC[C@H]1C(=O)Nc1ccc(C(F)(F)F)cc1F
InChIInChI=1S/C24H21F4N3O3/c25-18-12-15(24(26,27)28)8-9-20(18)30-22(32)17-3-1-2-16(21(17)23(33)34)13-4-6-14(7-5-13)19-10-11-29-31-19/h4-12,16-17,21H,1-3H2,(H,29,31)(H,30,32)(H,33,34)/t16-,17-,21-/m1/s1
InChIKeyFOMOTDASHVCJMV-CBGDNZLLSA-N
XLogP5.46
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.44
LogP ≤ 55.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,6S)-2-[[2-fluoro-4-(trifluoromethyl)phenyl]carbamoyl]-6-[4-(1H-pyrazol-5-yl)phenyl]cyclohexane-1-carboxylic acid?
The IUPAC name of (1R,2R,6S)-2-[[2-fluoro-4-(trifluoromethyl)phenyl]carbamoyl]-6-[4-(1H-pyrazol-5-yl)phenyl]cyclohexane-1-carboxylic acid (CID 172618618) is (1R,2R,6S)-2-[[2-fluoro-4-(trifluoromethyl)phenyl]carbamoyl]-6-[4-(1H-pyrazol-5-yl)phenyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for (1R,2R,6S)-2-[[2-fluoro-4-(trifluoromethyl)phenyl]carbamoyl]-6-[4-(1H-pyrazol-5-yl)phenyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for (1R,2R,6S)-2-[[2-fluoro-4-(trifluoromethyl)phenyl]carbamoyl]-6-[4-(1H-pyrazol-5-yl)phenyl]cyclohexane-1-carboxylic acid is O=C(O)[C@@H]1[C@@H](c2ccc(-c3ccn[nH]3)cc2)CCC[C@H]1C(=O)Nc1ccc(C(F)(F)F)cc1F.
What is the InChIKey of (1R,2R,6S)-2-[[2-fluoro-4-(trifluoromethyl)phenyl]carbamoyl]-6-[4-(1H-pyrazol-5-yl)phenyl]cyclohexane-1-carboxylic acid?
The InChIKey is FOMOTDASHVCJMV-CBGDNZLLSA-N. The full InChI is InChI=1S/C24H21F4N3O3/c25-18-12-15(24(26,27)28)8-9-20(18)30-22(32)17-3-1-2-16(21(17)23(33)34)13-4-6-14(7-5-13)19-10-11-29-31-19/h4-12,16-17,21H,1-3H2,(H,29,31)(H,30,32)(H,33,34)/t16-,17-,21-/m1/s1.
What are the key properties of (1R,2R,6S)-2-[[2-fluoro-4-(trifluoromethyl)phenyl]carbamoyl]-6-[4-(1H-pyrazol-5-yl)phenyl]cyclohexane-1-carboxylic acid?
(1R,2R,6S)-2-[[2-fluoro-4-(trifluoromethyl)phenyl]carbamoyl]-6-[4-(1H-pyrazol-5-yl)phenyl]cyclohexane-1-carboxylic acid has a molecular weight of 475.44 g/mol, XLogP of 5.46, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,6S)-2-[[2-fluoro-4-(trifluoromethyl)phenyl]carbamoyl]-6-[4-(1H-pyrazol-5-yl)phenyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 172618618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).