(2S,4R)-N-[3-fluoro-4-(trifluoromethyl)phenyl]-4-hydroxy-1-(oxan-4-ylmethyl)pyrrolidine-2-carboxamide

C18H22F4N2O3 — CID 46844011

IUPAC(2S,4R)-N-[3-fluoro-4-(trifluoromethyl)phenyl]-4-hydroxy-1-(oxan-4-ylmethyl)pyrrolidine-2-carboxamide
SMILESO=C(Nc1ccc(C(F)(F)F)c(F)c1)[C@@H]1C[C@@H](O)CN1CC1CCOCC1
InChIInChI=1S/C18H22F4N2O3/c19-15-7-12(1-2-14(15)18(20,21)22)23-17(26)16-8-13(25)10-24(16)9-11-3-5-27-6-4-11/h1-2,7,11,13,16,25H,3-6,8-10H2,(H,23,26)/t13-,16+/m1/s1
InChIKeyBCDYKMGZPQFMQR-CJNGLKHVSA-N
MW390.38 g/mol
LogP2.64
Rot. Bonds4

About (2S,4R)-N-[3-fluoro-4-(trifluoromethyl)phenyl]-4-hydroxy-1-(oxan-4-ylmethyl)pyrrolidine-2-carboxamide

(2S,4R)-N-[3-fluoro-4-(trifluoromethyl)phenyl]-4-hydroxy-1-(oxan-4-ylmethyl)pyrrolidine-2-carboxamide (PubChem CID 46844011) has the molecular formula C18H22F4N2O3 and a molecular weight of 390.38 g/mol. Its IUPAC name is (2S,4R)-N-[3-fluoro-4-(trifluoromethyl)phenyl]-4-hydroxy-1-(oxan-4-ylmethyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-N-[3-fluoro-4-(trifluoromethyl)phenyl]-4-hydroxy-1-(oxan-4-ylmethyl)pyrrolidine-2-carboxamide
PubChem CID46844011
Molecular FormulaC18H22F4N2O3
Molecular Weight390.38 g/mol
Exact Mass390.16
IUPAC Name(2S,4R)-N-[3-fluoro-4-(trifluoromethyl)phenyl]-4-hydroxy-1-(oxan-4-ylmethyl)pyrrolidine-2-carboxamide
SMILESO=C(Nc1ccc(C(F)(F)F)c(F)c1)[C@@H]1C[C@@H](O)CN1CC1CCOCC1
InChIInChI=1S/C18H22F4N2O3/c19-15-7-12(1-2-14(15)18(20,21)22)23-17(26)16-8-13(25)10-24(16)9-11-3-5-27-6-4-11/h1-2,7,11,13,16,25H,3-6,8-10H2,(H,23,26)/t13-,16+/m1/s1
InChIKeyBCDYKMGZPQFMQR-CJNGLKHVSA-N
XLogP2.64
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.38
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-[3-fluoro-4-(trifluoromethyl)phenyl]-4-hydroxy-1-(oxan-4-ylmethyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-N-[3-fluoro-4-(trifluoromethyl)phenyl]-4-hydroxy-1-(oxan-4-ylmethyl)pyrrolidine-2-carboxamide (CID 46844011) is (2S,4R)-N-[3-fluoro-4-(trifluoromethyl)phenyl]-4-hydroxy-1-(oxan-4-ylmethyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-N-[3-fluoro-4-(trifluoromethyl)phenyl]-4-hydroxy-1-(oxan-4-ylmethyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-N-[3-fluoro-4-(trifluoromethyl)phenyl]-4-hydroxy-1-(oxan-4-ylmethyl)pyrrolidine-2-carboxamide is O=C(Nc1ccc(C(F)(F)F)c(F)c1)[C@@H]1C[C@@H](O)CN1CC1CCOCC1.
What is the InChIKey of (2S,4R)-N-[3-fluoro-4-(trifluoromethyl)phenyl]-4-hydroxy-1-(oxan-4-ylmethyl)pyrrolidine-2-carboxamide?
The InChIKey is BCDYKMGZPQFMQR-CJNGLKHVSA-N. The full InChI is InChI=1S/C18H22F4N2O3/c19-15-7-12(1-2-14(15)18(20,21)22)23-17(26)16-8-13(25)10-24(16)9-11-3-5-27-6-4-11/h1-2,7,11,13,16,25H,3-6,8-10H2,(H,23,26)/t13-,16+/m1/s1.
What are the key properties of (2S,4R)-N-[3-fluoro-4-(trifluoromethyl)phenyl]-4-hydroxy-1-(oxan-4-ylmethyl)pyrrolidine-2-carboxamide?
(2S,4R)-N-[3-fluoro-4-(trifluoromethyl)phenyl]-4-hydroxy-1-(oxan-4-ylmethyl)pyrrolidine-2-carboxamide has a molecular weight of 390.38 g/mol, XLogP of 2.64, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-N-[3-fluoro-4-(trifluoromethyl)phenyl]-4-hydroxy-1-(oxan-4-ylmethyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 46844011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).