cis-(1S,3R)-3-[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]propanoylamino]cyclopentane-1-carboxylic acid

C16H22F3N3O3 — CID 120675023

IUPACcis-(1S,3R)-3-[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]propanoylamino]cyclopentane-1-carboxylic acid
SMILESCc1nn(CC(F)(F)F)c(C)c1C(C)C(=O)N[C@@H]1CC[C@H](C(=O)O)C1
InChIInChI=1S/C16H22F3N3O3/c1-8(14(23)20-12-5-4-11(6-12)15(24)25)13-9(2)21-22(10(13)3)7-16(17,18)19/h8,11-12H,4-7H2,1-3H3,(H,20,23)(H,24,25)/t8?,11-,12+/m0/s1
InChIKeyNISPPDXASBXVEN-DAPPQGSGSA-N
MW361.36 g/mol
LogP2.54
Rot. Bonds5

About cis-(1S,3R)-3-[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]propanoylamino]cyclopentane-1-carboxylic acid

cis-(1S,3R)-3-[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]propanoylamino]cyclopentane-1-carboxylic acid (PubChem CID 120675023) has the molecular formula C16H22F3N3O3 and a molecular weight of 361.36 g/mol. Its IUPAC name is cis-(1S,3R)-3-[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]propanoylamino]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,3R)-3-[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]propanoylamino]cyclopentane-1-carboxylic acid
PubChem CID120675023
Molecular FormulaC16H22F3N3O3
Molecular Weight361.36 g/mol
Exact Mass361.16
IUPAC Namecis-(1S,3R)-3-[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]propanoylamino]cyclopentane-1-carboxylic acid
SMILESCc1nn(CC(F)(F)F)c(C)c1C(C)C(=O)N[C@@H]1CC[C@H](C(=O)O)C1
InChIInChI=1S/C16H22F3N3O3/c1-8(14(23)20-12-5-4-11(6-12)15(24)25)13-9(2)21-22(10(13)3)7-16(17,18)19/h8,11-12H,4-7H2,1-3H3,(H,20,23)(H,24,25)/t8?,11-,12+/m0/s1
InChIKeyNISPPDXASBXVEN-DAPPQGSGSA-N
XLogP2.54
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.36
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]propanoylamino]cyclohexane-1-carboxylic acid
CID 120512711
2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-1-(5-methyl-1,4-oxazepan-4-yl)propan-1-one
CID 75498745
N-but-3-en-2-yl-2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]propanamide
CID 75448260
2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-N-(1-hydroxy-3-methylpentan-3-yl)propanamide
CID 110002601
2-[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]propanoylamino]-3-phenylpropanoic acid
CID 120512131
2-[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]propanoyl-propan-2-ylamino]acetic acid
CID 120518218
(2S)-N-[(1S)-1-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethyl]-2-(hydroxymethyl)pyrrolidine-1-carboxamide
CID 97342036
(3R,5R)-1-cyclopropyl-N-[(1S)-1-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethyl]-5-methylpyrrolidin-3-amine
CID 99852323
(1S)-1-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethanamine
CID 94575228
cis-(1S,3R)-3-(2,3,3-trimethylbutanoylamino)cyclopentane-1-carboxylic acid
CID 120690503
2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-N-([1,2,4]triazolo[4,3-a]pyrazin-3-yl)propanamide
CID 154866899
cis-(1S,3R)-3-(4,4,4-trifluorobutanoylamino)cyclopentane-1-carboxylic acid
CID 120676611

Frequently Asked Questions

What is the IUPAC name of cis-(1S,3R)-3-[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]propanoylamino]cyclopentane-1-carboxylic acid?
The IUPAC name of cis-(1S,3R)-3-[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]propanoylamino]cyclopentane-1-carboxylic acid (CID 120675023) is cis-(1S,3R)-3-[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]propanoylamino]cyclopentane-1-carboxylic acid.
What is the SMILES notation for cis-(1S,3R)-3-[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]propanoylamino]cyclopentane-1-carboxylic acid?
The canonical SMILES for cis-(1S,3R)-3-[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]propanoylamino]cyclopentane-1-carboxylic acid is Cc1nn(CC(F)(F)F)c(C)c1C(C)C(=O)N[C@@H]1CC[C@H](C(=O)O)C1.
What is the InChIKey of cis-(1S,3R)-3-[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]propanoylamino]cyclopentane-1-carboxylic acid?
The InChIKey is NISPPDXASBXVEN-DAPPQGSGSA-N. The full InChI is InChI=1S/C16H22F3N3O3/c1-8(14(23)20-12-5-4-11(6-12)15(24)25)13-9(2)21-22(10(13)3)7-16(17,18)19/h8,11-12H,4-7H2,1-3H3,(H,20,23)(H,24,25)/t8?,11-,12+/m0/s1.
What are the key properties of cis-(1S,3R)-3-[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]propanoylamino]cyclopentane-1-carboxylic acid?
cis-(1S,3R)-3-[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]propanoylamino]cyclopentane-1-carboxylic acid has a molecular weight of 361.36 g/mol, XLogP of 2.54, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,3R)-3-[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]propanoylamino]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 120675023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).