(3R,4R)-3-(cyclopropylmethyl)-1-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-4-hydroxypiperidine-3-carboxylic acid

C18H21F4NO3 — CID 155919400

IUPAC(3R,4R)-3-(cyclopropylmethyl)-1-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-4-hydroxypiperidine-3-carboxylic acid
SMILESO=C(O)[C@]1(CC2CC2)CN(Cc2ccc(C(F)(F)F)cc2F)CC[C@H]1O
InChIInChI=1S/C18H21F4NO3/c19-14-7-13(18(20,21)22)4-3-12(14)9-23-6-5-15(24)17(10-23,16(25)26)8-11-1-2-11/h3-4,7,11,15,24H,1-2,5-6,8-10H2,(H,25,26)/t15-,17-/m1/s1
InChIKeyYLDBILMDUFKICI-NVXWUHKLSA-N
MW375.36 g/mol
LogP3.28
Rot. Bonds5

About (3R,4R)-3-(cyclopropylmethyl)-1-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-4-hydroxypiperidine-3-carboxylic acid

(3R,4R)-3-(cyclopropylmethyl)-1-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-4-hydroxypiperidine-3-carboxylic acid (PubChem CID 155919400) has the molecular formula C18H21F4NO3 and a molecular weight of 375.36 g/mol. Its IUPAC name is (3R,4R)-3-(cyclopropylmethyl)-1-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-4-hydroxypiperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4R)-3-(cyclopropylmethyl)-1-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-4-hydroxypiperidine-3-carboxylic acid
PubChem CID155919400
Molecular FormulaC18H21F4NO3
Molecular Weight375.36 g/mol
Exact Mass375.15
IUPAC Name(3R,4R)-3-(cyclopropylmethyl)-1-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-4-hydroxypiperidine-3-carboxylic acid
SMILESO=C(O)[C@]1(CC2CC2)CN(Cc2ccc(C(F)(F)F)cc2F)CC[C@H]1O
InChIInChI=1S/C18H21F4NO3/c19-14-7-13(18(20,21)22)4-3-12(14)9-23-6-5-15(24)17(10-23,16(25)26)8-11-1-2-11/h3-4,7,11,15,24H,1-2,5-6,8-10H2,(H,25,26)/t15-,17-/m1/s1
InChIKeyYLDBILMDUFKICI-NVXWUHKLSA-N
XLogP3.28
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.36
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-3-(cyclopropylmethyl)-1-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-4-hydroxypiperidine-3-carboxylic acid?
The IUPAC name of (3R,4R)-3-(cyclopropylmethyl)-1-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-4-hydroxypiperidine-3-carboxylic acid (CID 155919400) is (3R,4R)-3-(cyclopropylmethyl)-1-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-4-hydroxypiperidine-3-carboxylic acid.
What is the SMILES notation for (3R,4R)-3-(cyclopropylmethyl)-1-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-4-hydroxypiperidine-3-carboxylic acid?
The canonical SMILES for (3R,4R)-3-(cyclopropylmethyl)-1-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-4-hydroxypiperidine-3-carboxylic acid is O=C(O)[C@]1(CC2CC2)CN(Cc2ccc(C(F)(F)F)cc2F)CC[C@H]1O.
What is the InChIKey of (3R,4R)-3-(cyclopropylmethyl)-1-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-4-hydroxypiperidine-3-carboxylic acid?
The InChIKey is YLDBILMDUFKICI-NVXWUHKLSA-N. The full InChI is InChI=1S/C18H21F4NO3/c19-14-7-13(18(20,21)22)4-3-12(14)9-23-6-5-15(24)17(10-23,16(25)26)8-11-1-2-11/h3-4,7,11,15,24H,1-2,5-6,8-10H2,(H,25,26)/t15-,17-/m1/s1.
What are the key properties of (3R,4R)-3-(cyclopropylmethyl)-1-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-4-hydroxypiperidine-3-carboxylic acid?
(3R,4R)-3-(cyclopropylmethyl)-1-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-4-hydroxypiperidine-3-carboxylic acid has a molecular weight of 375.36 g/mol, XLogP of 3.28, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-3-(cyclopropylmethyl)-1-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-4-hydroxypiperidine-3-carboxylic acid is sourced from PubChem (CID 155919400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).