[(3S)-1-[2-(1-hydroxycyclohexyl)-2-[3-(trifluoromethyl)phenyl]acetyl]pyrrolidin-3-yl]carbamic acid

C20H25F3N2O4 — CID 68853149

IUPAC[(3S)-1-[2-(1-hydroxycyclohexyl)-2-[3-(trifluoromethyl)phenyl]acetyl]pyrrolidin-3-yl]carbamic acid
SMILESO=C(O)N[C@H]1CCN(C(=O)C(c2cccc(C(F)(F)F)c2)C2(O)CCCCC2)C1
InChIInChI=1S/C20H25F3N2O4/c21-20(22,23)14-6-4-5-13(11-14)16(19(29)8-2-1-3-9-19)17(26)25-10-7-15(12-25)24-18(27)28/h4-6,11,15-16,24,29H,1-3,7-10,12H2,(H,27,28)/t15-,16?/m0/s1
InChIKeyCGEXATWJZUXEQO-VYRBHSGPSA-N
MW414.42 g/mol
LogP3.35
Rot. Bonds4

About [(3S)-1-[2-(1-hydroxycyclohexyl)-2-[3-(trifluoromethyl)phenyl]acetyl]pyrrolidin-3-yl]carbamic acid

[(3S)-1-[2-(1-hydroxycyclohexyl)-2-[3-(trifluoromethyl)phenyl]acetyl]pyrrolidin-3-yl]carbamic acid (PubChem CID 68853149) has the molecular formula C20H25F3N2O4 and a molecular weight of 414.42 g/mol. Its IUPAC name is [(3S)-1-[2-(1-hydroxycyclohexyl)-2-[3-(trifluoromethyl)phenyl]acetyl]pyrrolidin-3-yl]carbamic acid.

Molecular Properties

Compound Name[(3S)-1-[2-(1-hydroxycyclohexyl)-2-[3-(trifluoromethyl)phenyl]acetyl]pyrrolidin-3-yl]carbamic acid
PubChem CID68853149
Molecular FormulaC20H25F3N2O4
Molecular Weight414.42 g/mol
Exact Mass414.18
IUPAC Name[(3S)-1-[2-(1-hydroxycyclohexyl)-2-[3-(trifluoromethyl)phenyl]acetyl]pyrrolidin-3-yl]carbamic acid
SMILESO=C(O)N[C@H]1CCN(C(=O)C(c2cccc(C(F)(F)F)c2)C2(O)CCCCC2)C1
InChIInChI=1S/C20H25F3N2O4/c21-20(22,23)14-6-4-5-13(11-14)16(19(29)8-2-1-3-9-19)17(26)25-10-7-15(12-25)24-18(27)28/h4-6,11,15-16,24,29H,1-3,7-10,12H2,(H,27,28)/t15-,16?/m0/s1
InChIKeyCGEXATWJZUXEQO-VYRBHSGPSA-N
XLogP3.35
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.42
LogP ≤ 53.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(3S)-1-[2-(1-hydroxycyclohexyl)-2-[3-(trifluoromethyl)phenyl]acetyl]pyrrolidin-3-yl]carbamic acid?
The IUPAC name of [(3S)-1-[2-(1-hydroxycyclohexyl)-2-[3-(trifluoromethyl)phenyl]acetyl]pyrrolidin-3-yl]carbamic acid (CID 68853149) is [(3S)-1-[2-(1-hydroxycyclohexyl)-2-[3-(trifluoromethyl)phenyl]acetyl]pyrrolidin-3-yl]carbamic acid.
What is the SMILES notation for [(3S)-1-[2-(1-hydroxycyclohexyl)-2-[3-(trifluoromethyl)phenyl]acetyl]pyrrolidin-3-yl]carbamic acid?
The canonical SMILES for [(3S)-1-[2-(1-hydroxycyclohexyl)-2-[3-(trifluoromethyl)phenyl]acetyl]pyrrolidin-3-yl]carbamic acid is O=C(O)N[C@H]1CCN(C(=O)C(c2cccc(C(F)(F)F)c2)C2(O)CCCCC2)C1.
What is the InChIKey of [(3S)-1-[2-(1-hydroxycyclohexyl)-2-[3-(trifluoromethyl)phenyl]acetyl]pyrrolidin-3-yl]carbamic acid?
The InChIKey is CGEXATWJZUXEQO-VYRBHSGPSA-N. The full InChI is InChI=1S/C20H25F3N2O4/c21-20(22,23)14-6-4-5-13(11-14)16(19(29)8-2-1-3-9-19)17(26)25-10-7-15(12-25)24-18(27)28/h4-6,11,15-16,24,29H,1-3,7-10,12H2,(H,27,28)/t15-,16?/m0/s1.
What are the key properties of [(3S)-1-[2-(1-hydroxycyclohexyl)-2-[3-(trifluoromethyl)phenyl]acetyl]pyrrolidin-3-yl]carbamic acid?
[(3S)-1-[2-(1-hydroxycyclohexyl)-2-[3-(trifluoromethyl)phenyl]acetyl]pyrrolidin-3-yl]carbamic acid has a molecular weight of 414.42 g/mol, XLogP of 3.35, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-[2-(1-hydroxycyclohexyl)-2-[3-(trifluoromethyl)phenyl]acetyl]pyrrolidin-3-yl]carbamic acid is sourced from PubChem (CID 68853149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).