trans-(1S,3S)-2,2-dimethyl-3-[[6-(trifluoromethyl)-3-pyridinyl]carbamoyl]cyclopropane-1-carboxylic acid

C13H13F3N2O3 — CID 95389113

IUPACtrans-(1S,3S)-2,2-dimethyl-3-[[6-(trifluoromethyl)-3-pyridinyl]carbamoyl]cyclopropane-1-carboxylic acid
SMILESCC1(C)[C@@H](C(=O)O)[C@@H]1C(=O)Nc1ccc(C(F)(F)F)nc1
InChIInChI=1S/C13H13F3N2O3/c1-12(2)8(9(12)11(20)21)10(19)18-6-3-4-7(17-5-6)13(14,15)16/h3-5,8-9H,1-2H3,(H,18,19)(H,20,21)/t8-,9-/m1/s1
InChIKeyWDFQLVQMIKUMFE-RKDXNWHRSA-N
MW302.25 g/mol
LogP2.40
Rot. Bonds3

About trans-(1S,3S)-2,2-dimethyl-3-[[6-(trifluoromethyl)-3-pyridinyl]carbamoyl]cyclopropane-1-carboxylic acid

trans-(1S,3S)-2,2-dimethyl-3-[[6-(trifluoromethyl)-3-pyridinyl]carbamoyl]cyclopropane-1-carboxylic acid (PubChem CID 95389113) has the molecular formula C13H13F3N2O3 and a molecular weight of 302.25 g/mol. Its IUPAC name is trans-(1S,3S)-2,2-dimethyl-3-[[6-(trifluoromethyl)-3-pyridinyl]carbamoyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,3S)-2,2-dimethyl-3-[[6-(trifluoromethyl)-3-pyridinyl]carbamoyl]cyclopropane-1-carboxylic acid
PubChem CID95389113
Molecular FormulaC13H13F3N2O3
Molecular Weight302.25 g/mol
Exact Mass302.09
IUPAC Nametrans-(1S,3S)-2,2-dimethyl-3-[[6-(trifluoromethyl)-3-pyridinyl]carbamoyl]cyclopropane-1-carboxylic acid
SMILESCC1(C)[C@@H](C(=O)O)[C@@H]1C(=O)Nc1ccc(C(F)(F)F)nc1
InChIInChI=1S/C13H13F3N2O3/c1-12(2)8(9(12)11(20)21)10(19)18-6-3-4-7(17-5-6)13(14,15)16/h3-5,8-9H,1-2H3,(H,18,19)(H,20,21)/t8-,9-/m1/s1
InChIKeyWDFQLVQMIKUMFE-RKDXNWHRSA-N
XLogP2.40
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.25
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

cis-(1S,3R)-3-[(6-chloro-3-pyridinyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 95389956
N-[6-(trifluoromethyl)-3-pyridinyl]acetamide
CID 59578511
N-[6-(trifluoromethyl)-3-pyridinyl]cyclopropanecarboxamide
CID 82707218
2,2-dimethyl-3-[(4-methylphenyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 64836698
cis-(1R,3S)-3-[(4-hydroxyphenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 95392204
3-[(3,4-difluorophenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 64837269
2,2-dimethyl-3-(quinolin-3-ylcarbamoyl)cyclopropane-1-carboxylic acid
CID 53368137
2-bromo-2-methyl-N-[6-(trifluoromethyl)-3-pyridinyl]propanamide
CID 114329026
2-methyl-N-[6-(trifluoromethyl)-3-pyridinyl]propanamide
CID 82706557
2-amino-N-[6-(trifluoromethyl)-3-pyridinyl]cycloheptane-1-carboxamide
CID 82795257
cis-(1R,3S)-3-[(3,4-dimethylphenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 114091670
2,2-dimethyl-3-[(4-methylsulfanylphenyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 64835176

Frequently Asked Questions

What is the IUPAC name of trans-(1S,3S)-2,2-dimethyl-3-[[6-(trifluoromethyl)-3-pyridinyl]carbamoyl]cyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1S,3S)-2,2-dimethyl-3-[[6-(trifluoromethyl)-3-pyridinyl]carbamoyl]cyclopropane-1-carboxylic acid (CID 95389113) is trans-(1S,3S)-2,2-dimethyl-3-[[6-(trifluoromethyl)-3-pyridinyl]carbamoyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,3S)-2,2-dimethyl-3-[[6-(trifluoromethyl)-3-pyridinyl]carbamoyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1S,3S)-2,2-dimethyl-3-[[6-(trifluoromethyl)-3-pyridinyl]carbamoyl]cyclopropane-1-carboxylic acid is CC1(C)[C@@H](C(=O)O)[C@@H]1C(=O)Nc1ccc(C(F)(F)F)nc1.
What is the InChIKey of trans-(1S,3S)-2,2-dimethyl-3-[[6-(trifluoromethyl)-3-pyridinyl]carbamoyl]cyclopropane-1-carboxylic acid?
The InChIKey is WDFQLVQMIKUMFE-RKDXNWHRSA-N. The full InChI is InChI=1S/C13H13F3N2O3/c1-12(2)8(9(12)11(20)21)10(19)18-6-3-4-7(17-5-6)13(14,15)16/h3-5,8-9H,1-2H3,(H,18,19)(H,20,21)/t8-,9-/m1/s1.
What are the key properties of trans-(1S,3S)-2,2-dimethyl-3-[[6-(trifluoromethyl)-3-pyridinyl]carbamoyl]cyclopropane-1-carboxylic acid?
trans-(1S,3S)-2,2-dimethyl-3-[[6-(trifluoromethyl)-3-pyridinyl]carbamoyl]cyclopropane-1-carboxylic acid has a molecular weight of 302.25 g/mol, XLogP of 2.40, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,3S)-2,2-dimethyl-3-[[6-(trifluoromethyl)-3-pyridinyl]carbamoyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 95389113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).