cis-(1R,3S)-3-[[6-(trifluoromethoxy)-1H-indole-2-carbonyl]amino]cyclopentane-1-carboxylic acid

C16H15F3N2O4 — CID 120677418

IUPACcis-(1R,3S)-3-[[6-(trifluoromethoxy)-1H-indole-2-carbonyl]amino]cyclopentane-1-carboxylic acid
SMILESO=C(N[C@H]1CC[C@@H](C(=O)O)C1)c1cc2ccc(OC(F)(F)F)cc2[nH]1
InChIInChI=1S/C16H15F3N2O4/c17-16(18,19)25-11-4-2-8-6-13(21-12(8)7-11)14(22)20-10-3-1-9(5-10)15(23)24/h2,4,6-7,9-10,21H,1,3,5H2,(H,20,22)(H,23,24)/t9-,10+/m1/s1
InChIKeySSNQSYKNWMAFAW-ZJUUUORDSA-N
MW356.30 g/mol
LogP3.05
Rot. Bonds4

About cis-(1R,3S)-3-[[6-(trifluoromethoxy)-1H-indole-2-carbonyl]amino]cyclopentane-1-carboxylic acid

cis-(1R,3S)-3-[[6-(trifluoromethoxy)-1H-indole-2-carbonyl]amino]cyclopentane-1-carboxylic acid (PubChem CID 120677418) has the molecular formula C16H15F3N2O4 and a molecular weight of 356.30 g/mol. Its IUPAC name is cis-(1R,3S)-3-[[6-(trifluoromethoxy)-1H-indole-2-carbonyl]amino]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,3S)-3-[[6-(trifluoromethoxy)-1H-indole-2-carbonyl]amino]cyclopentane-1-carboxylic acid
PubChem CID120677418
Molecular FormulaC16H15F3N2O4
Molecular Weight356.30 g/mol
Exact Mass356.10
IUPAC Namecis-(1R,3S)-3-[[6-(trifluoromethoxy)-1H-indole-2-carbonyl]amino]cyclopentane-1-carboxylic acid
SMILESO=C(N[C@H]1CC[C@@H](C(=O)O)C1)c1cc2ccc(OC(F)(F)F)cc2[nH]1
InChIInChI=1S/C16H15F3N2O4/c17-16(18,19)25-11-4-2-8-6-13(21-12(8)7-11)14(22)20-10-3-1-9(5-10)15(23)24/h2,4,6-7,9-10,21H,1,3,5H2,(H,20,22)(H,23,24)/t9-,10+/m1/s1
InChIKeySSNQSYKNWMAFAW-ZJUUUORDSA-N
XLogP3.05
TPSA91.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.30
LogP ≤ 53.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

cis-(1S,3R)-3-[(6-methyl-1H-indole-2-carbonyl)amino]cyclopentane-1-carboxylic acid
CID 120677007
N-[2-[1-(hydroxymethyl)cyclopropyl]ethyl]-6-(trifluoromethoxy)-1H-indole-2-carboxamide
CID 166236291
N-[(4aR,6R,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-yl]-6-methoxy-1H-indole-2-carboxamide
CID 124875145
N-[(2S)-1-amino-1-oxopropan-2-yl]-6-(trifluoromethoxy)-1H-indole-2-carboxamide
CID 94652955
4-methyl-4-[[6-(trifluoromethoxy)-1H-indole-2-carbonyl]amino]pentanoic acid
CID 119204049
N-(3-phenylprop-2-ynyl)-6-(trifluoromethoxy)-1H-indole-2-carboxamide
CID 87034067
N-cyclohexyl-6-(trifluoromethyl)-1H-indole-2-carboxamide
CID 171354096
N-[3-hydroxy-4-(hydroxymethyl)cyclopentyl]-6-methoxy-1H-indole-2-carboxamide
CID 71785787
N-[(1R,3R,4R)-3-hydroxy-4-(hydroxymethyl)cyclopentyl]-6-methoxy-1H-indole-2-carboxamide
CID 97040108
[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-[6-(trifluoromethoxy)-1H-indol-2-yl]methanone
CID 128988322
N-(3-methylcyclopentyl)-1H-indole-2-carboxamide
CID 114550625
N-[(3R)-1-[6-(trifluoromethoxy)-1H-indole-2-carbonyl]piperidin-3-yl]prop-2-enamide
CID 166424560

Frequently Asked Questions

What is the IUPAC name of cis-(1R,3S)-3-[[6-(trifluoromethoxy)-1H-indole-2-carbonyl]amino]cyclopentane-1-carboxylic acid?
The IUPAC name of cis-(1R,3S)-3-[[6-(trifluoromethoxy)-1H-indole-2-carbonyl]amino]cyclopentane-1-carboxylic acid (CID 120677418) is cis-(1R,3S)-3-[[6-(trifluoromethoxy)-1H-indole-2-carbonyl]amino]cyclopentane-1-carboxylic acid.
What is the SMILES notation for cis-(1R,3S)-3-[[6-(trifluoromethoxy)-1H-indole-2-carbonyl]amino]cyclopentane-1-carboxylic acid?
The canonical SMILES for cis-(1R,3S)-3-[[6-(trifluoromethoxy)-1H-indole-2-carbonyl]amino]cyclopentane-1-carboxylic acid is O=C(N[C@H]1CC[C@@H](C(=O)O)C1)c1cc2ccc(OC(F)(F)F)cc2[nH]1.
What is the InChIKey of cis-(1R,3S)-3-[[6-(trifluoromethoxy)-1H-indole-2-carbonyl]amino]cyclopentane-1-carboxylic acid?
The InChIKey is SSNQSYKNWMAFAW-ZJUUUORDSA-N. The full InChI is InChI=1S/C16H15F3N2O4/c17-16(18,19)25-11-4-2-8-6-13(21-12(8)7-11)14(22)20-10-3-1-9(5-10)15(23)24/h2,4,6-7,9-10,21H,1,3,5H2,(H,20,22)(H,23,24)/t9-,10+/m1/s1.
What are the key properties of cis-(1R,3S)-3-[[6-(trifluoromethoxy)-1H-indole-2-carbonyl]amino]cyclopentane-1-carboxylic acid?
cis-(1R,3S)-3-[[6-(trifluoromethoxy)-1H-indole-2-carbonyl]amino]cyclopentane-1-carboxylic acid has a molecular weight of 356.30 g/mol, XLogP of 3.05, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,3S)-3-[[6-(trifluoromethoxy)-1H-indole-2-carbonyl]amino]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 120677418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).