cis-(1R,3S)-3-[[1-(3-chloro-4-fluorophenyl)-5-methyltriazole-4-carbonyl]amino]cyclopentane-1-carboxylic acid

C16H16ClFN4O3 — CID 120677527

IUPACcis-(1R,3S)-3-[[1-(3-chloro-4-fluorophenyl)-5-methyltriazole-4-carbonyl]amino]cyclopentane-1-carboxylic acid
SMILESCc1c(C(=O)N[C@H]2CC[C@@H](C(=O)O)C2)nnn1-c1ccc(F)c(Cl)c1
InChIInChI=1S/C16H16ClFN4O3/c1-8-14(15(23)19-10-3-2-9(6-10)16(24)25)20-21-22(8)11-4-5-13(18)12(17)7-11/h4-5,7,9-10H,2-3,6H2,1H3,(H,19,23)(H,24,25)/t9-,10+/m1/s1
InChIKeyQNAWVVAZMZQOMT-ZJUUUORDSA-N
MW366.78 g/mol
LogP2.35
Rot. Bonds4

About cis-(1R,3S)-3-[[1-(3-chloro-4-fluorophenyl)-5-methyltriazole-4-carbonyl]amino]cyclopentane-1-carboxylic acid

cis-(1R,3S)-3-[[1-(3-chloro-4-fluorophenyl)-5-methyltriazole-4-carbonyl]amino]cyclopentane-1-carboxylic acid (PubChem CID 120677527) has the molecular formula C16H16ClFN4O3 and a molecular weight of 366.78 g/mol. Its IUPAC name is cis-(1R,3S)-3-[[1-(3-chloro-4-fluorophenyl)-5-methyltriazole-4-carbonyl]amino]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,3S)-3-[[1-(3-chloro-4-fluorophenyl)-5-methyltriazole-4-carbonyl]amino]cyclopentane-1-carboxylic acid
PubChem CID120677527
Molecular FormulaC16H16ClFN4O3
Molecular Weight366.78 g/mol
Exact Mass366.09
IUPAC Namecis-(1R,3S)-3-[[1-(3-chloro-4-fluorophenyl)-5-methyltriazole-4-carbonyl]amino]cyclopentane-1-carboxylic acid
SMILESCc1c(C(=O)N[C@H]2CC[C@@H](C(=O)O)C2)nnn1-c1ccc(F)c(Cl)c1
InChIInChI=1S/C16H16ClFN4O3/c1-8-14(15(23)19-10-3-2-9(6-10)16(24)25)20-21-22(8)11-4-5-13(18)12(17)7-11/h4-5,7,9-10H,2-3,6H2,1H3,(H,19,23)(H,24,25)/t9-,10+/m1/s1
InChIKeyQNAWVVAZMZQOMT-ZJUUUORDSA-N
XLogP2.35
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.78
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze cis-(1R,3S)-3-[[1-(3-chloro-4-fluorophenyl)-5-methyltriazole-4-carbonyl]amino]cyclopentane-1-carboxylic acid with MolForge

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Related Compounds

1-(3-chloro-4-fluorophenyl)-5-methyl-N-(2-methylpiperidin-3-yl)triazole-4-carboxamide
CID 120576465
cis-(1S,3R)-3-[[1-[4-(difluoromethoxy)phenyl]-5-methyltriazole-4-carbonyl]amino]cyclopentane-1-carboxylic acid
CID 120676436
cis-(1S,3R)-3-[[1-(3-chlorophenyl)-5-ethyltriazole-4-carbonyl]amino]cyclopentane-1-carboxylic acid
CID 120675762
1-(3-chloro-4-fluorophenyl)-N-(3-chlorophenyl)-5-methyltriazole-4-carboxamide
CID 58191737
1-(3-chloro-4-fluorophenyl)-5-methyl-N-(1,3,4-thiadiazol-2-yl)triazole-4-carboxamide
CID 71878033
N-(1-amino-2-methylpropan-2-yl)-1-(3-chloro-4-fluorophenyl)-5-methyltriazole-4-carboxamide
CID 119524638
[1-(3-chloro-4-fluorophenyl)-5-methyltriazol-4-yl]-[3-(methylamino)piperidin-1-yl]methanone;hydrochloride
CID 119493022
N-cycloheptyl-1-(3,4-dimethylphenyl)-5-methyltriazole-4-carboxamide
CID 46858317
N-(3-amino-2-methylpropyl)-1-(3-chloro-4-fluorophenyl)-5-methyltriazole-4-carboxamide;hydrochloride
CID 119996110
cis-(1S,3R)-3-[(5-methyl-1-quinolin-5-yltriazole-4-carbonyl)amino]cyclopentane-1-carboxylic acid
CID 120676308
6-[1-(3-chloro-4-fluorophenyl)-5-methyltriazole-4-carbonyl]-6-azaspiro[2.5]octane-2-carboxylic acid
CID 119174833
cis-(1R,3S)-3-[(4-fluoro-3-methylbenzoyl)amino]cyclopentane-1-carboxylic acid
CID 97318365

Frequently Asked Questions

What is the IUPAC name of cis-(1R,3S)-3-[[1-(3-chloro-4-fluorophenyl)-5-methyltriazole-4-carbonyl]amino]cyclopentane-1-carboxylic acid?
The IUPAC name of cis-(1R,3S)-3-[[1-(3-chloro-4-fluorophenyl)-5-methyltriazole-4-carbonyl]amino]cyclopentane-1-carboxylic acid (CID 120677527) is cis-(1R,3S)-3-[[1-(3-chloro-4-fluorophenyl)-5-methyltriazole-4-carbonyl]amino]cyclopentane-1-carboxylic acid.
What is the SMILES notation for cis-(1R,3S)-3-[[1-(3-chloro-4-fluorophenyl)-5-methyltriazole-4-carbonyl]amino]cyclopentane-1-carboxylic acid?
The canonical SMILES for cis-(1R,3S)-3-[[1-(3-chloro-4-fluorophenyl)-5-methyltriazole-4-carbonyl]amino]cyclopentane-1-carboxylic acid is Cc1c(C(=O)N[C@H]2CC[C@@H](C(=O)O)C2)nnn1-c1ccc(F)c(Cl)c1.
What is the InChIKey of cis-(1R,3S)-3-[[1-(3-chloro-4-fluorophenyl)-5-methyltriazole-4-carbonyl]amino]cyclopentane-1-carboxylic acid?
The InChIKey is QNAWVVAZMZQOMT-ZJUUUORDSA-N. The full InChI is InChI=1S/C16H16ClFN4O3/c1-8-14(15(23)19-10-3-2-9(6-10)16(24)25)20-21-22(8)11-4-5-13(18)12(17)7-11/h4-5,7,9-10H,2-3,6H2,1H3,(H,19,23)(H,24,25)/t9-,10+/m1/s1.
What are the key properties of cis-(1R,3S)-3-[[1-(3-chloro-4-fluorophenyl)-5-methyltriazole-4-carbonyl]amino]cyclopentane-1-carboxylic acid?
cis-(1R,3S)-3-[[1-(3-chloro-4-fluorophenyl)-5-methyltriazole-4-carbonyl]amino]cyclopentane-1-carboxylic acid has a molecular weight of 366.78 g/mol, XLogP of 2.35, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,3S)-3-[[1-(3-chloro-4-fluorophenyl)-5-methyltriazole-4-carbonyl]amino]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 120677527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).