1-[(3R)-1-[2-[4-(trifluoromethoxy)phenyl]acetyl]piperidin-3-yl]pyrazole-4-carboxylic acid

C18H18F3N3O4 — CID 97252988

IUPAC1-[(3R)-1-[2-[4-(trifluoromethoxy)phenyl]acetyl]piperidin-3-yl]pyrazole-4-carboxylic acid
SMILESO=C(O)c1cnn([C@@H]2CCCN(C(=O)Cc3ccc(OC(F)(F)F)cc3)C2)c1
InChIInChI=1S/C18H18F3N3O4/c19-18(20,21)28-15-5-3-12(4-6-15)8-16(25)23-7-1-2-14(11-23)24-10-13(9-22-24)17(26)27/h3-6,9-10,14H,1-2,7-8,11H2,(H,26,27)/t14-/m1/s1
InChIKeyRQYYLTJSOCFBGE-CQSZACIVSA-N
MW397.35 g/mol
LogP2.89
Rot. Bonds5

About 1-[(3R)-1-[2-[4-(trifluoromethoxy)phenyl]acetyl]piperidin-3-yl]pyrazole-4-carboxylic acid

1-[(3R)-1-[2-[4-(trifluoromethoxy)phenyl]acetyl]piperidin-3-yl]pyrazole-4-carboxylic acid (PubChem CID 97252988) has the molecular formula C18H18F3N3O4 and a molecular weight of 397.35 g/mol. Its IUPAC name is 1-[(3R)-1-[2-[4-(trifluoromethoxy)phenyl]acetyl]piperidin-3-yl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[(3R)-1-[2-[4-(trifluoromethoxy)phenyl]acetyl]piperidin-3-yl]pyrazole-4-carboxylic acid
PubChem CID97252988
Molecular FormulaC18H18F3N3O4
Molecular Weight397.35 g/mol
Exact Mass397.12
IUPAC Name1-[(3R)-1-[2-[4-(trifluoromethoxy)phenyl]acetyl]piperidin-3-yl]pyrazole-4-carboxylic acid
SMILESO=C(O)c1cnn([C@@H]2CCCN(C(=O)Cc3ccc(OC(F)(F)F)cc3)C2)c1
InChIInChI=1S/C18H18F3N3O4/c19-18(20,21)28-15-5-3-12(4-6-15)8-16(25)23-7-1-2-14(11-23)24-10-13(9-22-24)17(26)27/h3-6,9-10,14H,1-2,7-8,11H2,(H,26,27)/t14-/m1/s1
InChIKeyRQYYLTJSOCFBGE-CQSZACIVSA-N
XLogP2.89
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.35
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(3-aminopiperidin-1-yl)-2-[4-(trifluoromethoxy)phenyl]ethanone;hydrochloride
CID 119381637
1-[(3R)-1-[2-(1-methylindol-3-yl)acetyl]piperidin-3-yl]pyrazole-4-carboxylic acid
CID 97252996
(3R)-N,N-dimethyl-1-[2-[4-(trifluoromethoxy)phenyl]acetyl]piperidine-3-carboxamide
CID 52539875
1-[(3R)-1-[3-(5-methylfuran-2-yl)propanoyl]piperidin-3-yl]pyrazole-4-carboxylic acid
CID 97252992
tert-butyl-[(3S)-1-[2-[4-(trifluoromethoxy)phenyl]acetyl]pyrrolidin-3-yl]carbamic acid
CID 67443015
1-[1-(9H-fluoren-9-ylmethoxycarbonyl)piperidin-3-yl]pyrazole-4-carboxylic acid
CID 131453126
1-[(3R)-1-(2-methoxyacetyl)pyrrolidin-3-yl]pyrazole-4-carboxylic acid
CID 95804209
2-phenyl-1-[3-[[3-(trifluoromethoxy)phenyl]methoxy]piperidin-1-yl]ethanone
CID 42844188
1-[1-(4-tert-butylcyclohexanecarbonyl)piperidin-3-yl]pyrazole-4-carboxylic acid
CID 86814563
1-[1-(3-methylbenzoyl)piperidin-3-yl]pyrazole-4-carboxylic acid
CID 166193415
2-(3-hydroxyphenyl)-1-[3-(4-methylpyrazol-1-yl)piperidin-1-yl]ethanone
CID 126772873
1-[2-(aminomethyl)pyrrolidin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone
CID 119634515

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-1-[2-[4-(trifluoromethoxy)phenyl]acetyl]piperidin-3-yl]pyrazole-4-carboxylic acid?
The IUPAC name of 1-[(3R)-1-[2-[4-(trifluoromethoxy)phenyl]acetyl]piperidin-3-yl]pyrazole-4-carboxylic acid (CID 97252988) is 1-[(3R)-1-[2-[4-(trifluoromethoxy)phenyl]acetyl]piperidin-3-yl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[(3R)-1-[2-[4-(trifluoromethoxy)phenyl]acetyl]piperidin-3-yl]pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[(3R)-1-[2-[4-(trifluoromethoxy)phenyl]acetyl]piperidin-3-yl]pyrazole-4-carboxylic acid is O=C(O)c1cnn([C@@H]2CCCN(C(=O)Cc3ccc(OC(F)(F)F)cc3)C2)c1.
What is the InChIKey of 1-[(3R)-1-[2-[4-(trifluoromethoxy)phenyl]acetyl]piperidin-3-yl]pyrazole-4-carboxylic acid?
The InChIKey is RQYYLTJSOCFBGE-CQSZACIVSA-N. The full InChI is InChI=1S/C18H18F3N3O4/c19-18(20,21)28-15-5-3-12(4-6-15)8-16(25)23-7-1-2-14(11-23)24-10-13(9-22-24)17(26)27/h3-6,9-10,14H,1-2,7-8,11H2,(H,26,27)/t14-/m1/s1.
What are the key properties of 1-[(3R)-1-[2-[4-(trifluoromethoxy)phenyl]acetyl]piperidin-3-yl]pyrazole-4-carboxylic acid?
1-[(3R)-1-[2-[4-(trifluoromethoxy)phenyl]acetyl]piperidin-3-yl]pyrazole-4-carboxylic acid has a molecular weight of 397.35 g/mol, XLogP of 2.89, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-1-[2-[4-(trifluoromethoxy)phenyl]acetyl]piperidin-3-yl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 97252988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).