N-[(2R)-4-(4-fluoro-6-formamidocyclohexa-1,3-dien-1-yl)butan-2-yl]-5-[(3-fluorophenyl)methyl]-1H-1,2,4-triazole-3-carboxamide

C21H23F2N5O2 — CID 155337153

IUPACN-[(2R)-4-(4-fluoro-6-formamidocyclohexa-1,3-dien-1-yl)butan-2-yl]-5-[(3-fluorophenyl)methyl]-1H-1,2,4-triazole-3-carboxamide
SMILESC[C@H](CCC1=CC=C(F)CC1NC=O)NC(=O)c1n[nH]c(Cc2cccc(F)c2)n1
InChIInChI=1S/C21H23F2N5O2/c1-13(5-6-15-7-8-17(23)11-18(15)24-12-29)25-21(30)20-26-19(27-28-20)10-14-3-2-4-16(22)9-14/h2-4,7-9,12-13,18H,5-6,10-11H2,1H3,(H,24,29)(H,25,30)(H,26,27,28)/t13-,18?/m1/s1
InChIKeyHCCHXXQRVTWTNY-YJJYDOSJSA-N
MW415.44 g/mol
LogP2.73
Rot. Bonds9

About N-[(2R)-4-(4-fluoro-6-formamidocyclohexa-1,3-dien-1-yl)butan-2-yl]-5-[(3-fluorophenyl)methyl]-1H-1,2,4-triazole-3-carboxamide

N-[(2R)-4-(4-fluoro-6-formamidocyclohexa-1,3-dien-1-yl)butan-2-yl]-5-[(3-fluorophenyl)methyl]-1H-1,2,4-triazole-3-carboxamide (PubChem CID 155337153) has the molecular formula C21H23F2N5O2 and a molecular weight of 415.44 g/mol. Its IUPAC name is N-[(2R)-4-(4-fluoro-6-formamidocyclohexa-1,3-dien-1-yl)butan-2-yl]-5-[(3-fluorophenyl)methyl]-1H-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound NameN-[(2R)-4-(4-fluoro-6-formamidocyclohexa-1,3-dien-1-yl)butan-2-yl]-5-[(3-fluorophenyl)methyl]-1H-1,2,4-triazole-3-carboxamide
PubChem CID155337153
Molecular FormulaC21H23F2N5O2
Molecular Weight415.44 g/mol
Exact Mass415.18
IUPAC NameN-[(2R)-4-(4-fluoro-6-formamidocyclohexa-1,3-dien-1-yl)butan-2-yl]-5-[(3-fluorophenyl)methyl]-1H-1,2,4-triazole-3-carboxamide
SMILESC[C@H](CCC1=CC=C(F)CC1NC=O)NC(=O)c1n[nH]c(Cc2cccc(F)c2)n1
InChIInChI=1S/C21H23F2N5O2/c1-13(5-6-15-7-8-17(23)11-18(15)24-12-29)25-21(30)20-26-19(27-28-20)10-14-3-2-4-16(22)9-14/h2-4,7-9,12-13,18H,5-6,10-11H2,1H3,(H,24,29)(H,25,30)(H,26,27,28)/t13-,18?/m1/s1
InChIKeyHCCHXXQRVTWTNY-YJJYDOSJSA-N
XLogP2.73
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.44
LogP ≤ 52.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

N-[(2R)-4-(4-fluoro-2-formamidophenyl)butan-2-yl]-5-[(3-fluorophenyl)methyl]-1H-1,2,4-triazole-3-carboxamide
CID 135192038
1-butan-2-yl-5-cyclopropyl-N-[5-[(3-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]pyrazole-4-carboxamide
CID 126773395
N-[5-[(3-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]-3-methyl-2-(oxan-4-ylamino)butanamide
CID 126767956
1-[5-[(3-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]-3,5-dimethylpiperazine
CID 102797400
2-[[(2S)-4-(3-fluorophenyl)butan-2-yl]amino]-2-oxoacetic acid
CID 99784116
5-[(3-methylphenyl)methyl]-1H-1,2,4-triazole-3-carboxamide
CID 90351403
N-[5-[(3-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]-2-propylpyrazole-3-carboxamide
CID 146081811
4-acetyl-N-[2-[5-[(3-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide
CID 53090444
N-[5-[(3-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]-2-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 75501229
2-[(3-fluorophenyl)methyl]-N-(5-hydroxypentan-2-yl)-1,3-thiazole-4-carboxamide
CID 110021509
[(3R)-3-[4-[(3-fluorophenyl)methyl]-6-methyl-2-pyridinyl]piperidin-1-yl]-(5-propan-2-yl-1H-pyrazol-3-yl)methanone
CID 95814285
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Frequently Asked Questions

What is the IUPAC name of N-[(2R)-4-(4-fluoro-6-formamidocyclohexa-1,3-dien-1-yl)butan-2-yl]-5-[(3-fluorophenyl)methyl]-1H-1,2,4-triazole-3-carboxamide?
The IUPAC name of N-[(2R)-4-(4-fluoro-6-formamidocyclohexa-1,3-dien-1-yl)butan-2-yl]-5-[(3-fluorophenyl)methyl]-1H-1,2,4-triazole-3-carboxamide (CID 155337153) is N-[(2R)-4-(4-fluoro-6-formamidocyclohexa-1,3-dien-1-yl)butan-2-yl]-5-[(3-fluorophenyl)methyl]-1H-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for N-[(2R)-4-(4-fluoro-6-formamidocyclohexa-1,3-dien-1-yl)butan-2-yl]-5-[(3-fluorophenyl)methyl]-1H-1,2,4-triazole-3-carboxamide?
The canonical SMILES for N-[(2R)-4-(4-fluoro-6-formamidocyclohexa-1,3-dien-1-yl)butan-2-yl]-5-[(3-fluorophenyl)methyl]-1H-1,2,4-triazole-3-carboxamide is C[C@H](CCC1=CC=C(F)CC1NC=O)NC(=O)c1n[nH]c(Cc2cccc(F)c2)n1.
What is the InChIKey of N-[(2R)-4-(4-fluoro-6-formamidocyclohexa-1,3-dien-1-yl)butan-2-yl]-5-[(3-fluorophenyl)methyl]-1H-1,2,4-triazole-3-carboxamide?
The InChIKey is HCCHXXQRVTWTNY-YJJYDOSJSA-N. The full InChI is InChI=1S/C21H23F2N5O2/c1-13(5-6-15-7-8-17(23)11-18(15)24-12-29)25-21(30)20-26-19(27-28-20)10-14-3-2-4-16(22)9-14/h2-4,7-9,12-13,18H,5-6,10-11H2,1H3,(H,24,29)(H,25,30)(H,26,27,28)/t13-,18?/m1/s1.
What are the key properties of N-[(2R)-4-(4-fluoro-6-formamidocyclohexa-1,3-dien-1-yl)butan-2-yl]-5-[(3-fluorophenyl)methyl]-1H-1,2,4-triazole-3-carboxamide?
N-[(2R)-4-(4-fluoro-6-formamidocyclohexa-1,3-dien-1-yl)butan-2-yl]-5-[(3-fluorophenyl)methyl]-1H-1,2,4-triazole-3-carboxamide has a molecular weight of 415.44 g/mol, XLogP of 2.73, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-4-(4-fluoro-6-formamidocyclohexa-1,3-dien-1-yl)butan-2-yl]-5-[(3-fluorophenyl)methyl]-1H-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 155337153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).