N-cyclopropyl-4-(phenylmethoxymethyl)-3-[4-(2,2,2-trifluoroethylcarbamoyl)phenyl]-1,2-dihydrotriazol-1-ium-5-carboxamide

C23H25F3N5O3+ — CID 143308079

IUPACN-cyclopropyl-4-(phenylmethoxymethyl)-3-[4-(2,2,2-trifluoroethylcarbamoyl)phenyl]-1,2-dihydrotriazol-1-ium-5-carboxamide
SMILESO=C(NC1CC1)C1=C(COCc2ccccc2)N(c2ccc(C(=O)NCC(F)(F)F)cc2)N[NH2+]1
InChIInChI=1S/C23H24F3N5O3/c24-23(25,26)14-27-21(32)16-6-10-18(11-7-16)31-19(13-34-12-15-4-2-1-3-5-15)20(29-30-31)22(33)28-17-8-9-17/h1-7,10-11,17,29-30H,8-9,12-14H2,(H,27,32)(H,28,33)/p+1
InChIKeyCIIPYCXKVUYZRG-UHFFFAOYSA-O
MW476.48 g/mol
LogP1.49
Rot. Bonds9

About N-cyclopropyl-4-(phenylmethoxymethyl)-3-[4-(2,2,2-trifluoroethylcarbamoyl)phenyl]-1,2-dihydrotriazol-1-ium-5-carboxamide

N-cyclopropyl-4-(phenylmethoxymethyl)-3-[4-(2,2,2-trifluoroethylcarbamoyl)phenyl]-1,2-dihydrotriazol-1-ium-5-carboxamide (PubChem CID 143308079) has the molecular formula C23H25F3N5O3+ and a molecular weight of 476.48 g/mol. Its IUPAC name is N-cyclopropyl-4-(phenylmethoxymethyl)-3-[4-(2,2,2-trifluoroethylcarbamoyl)phenyl]-1,2-dihydrotriazol-1-ium-5-carboxamide.

Molecular Properties

Compound NameN-cyclopropyl-4-(phenylmethoxymethyl)-3-[4-(2,2,2-trifluoroethylcarbamoyl)phenyl]-1,2-dihydrotriazol-1-ium-5-carboxamide
PubChem CID143308079
Molecular FormulaC23H25F3N5O3+
Molecular Weight476.48 g/mol
Exact Mass476.19
IUPAC NameN-cyclopropyl-4-(phenylmethoxymethyl)-3-[4-(2,2,2-trifluoroethylcarbamoyl)phenyl]-1,2-dihydrotriazol-1-ium-5-carboxamide
SMILESO=C(NC1CC1)C1=C(COCc2ccccc2)N(c2ccc(C(=O)NCC(F)(F)F)cc2)N[NH2+]1
InChIInChI=1S/C23H24F3N5O3/c24-23(25,26)14-27-21(32)16-6-10-18(11-7-16)31-19(13-34-12-15-4-2-1-3-5-15)20(29-30-31)22(33)28-17-8-9-17/h1-7,10-11,17,29-30H,8-9,12-14H2,(H,27,32)(H,28,33)/p+1
InChIKeyCIIPYCXKVUYZRG-UHFFFAOYSA-O
XLogP1.49
TPSA99.31 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.48
LogP ≤ 51.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(1-benzylpiperidin-4-yl)-5-(phenylmethoxymethyl)-1-[4-(2,2,2-trifluoroethylcarbamoyl)phenyl]triazole-4-carboxamide
CID 87800566
N-cyclopropyl-4-[(E)-3-oxo-3-[[4-(phenylmethoxymethyl)phenyl]methylamino]prop-1-enyl]benzamide
CID 55697987
4-benzyl-N-cyclopropylbenzamide
CID 45086871
2-[[4-(2,2,2-trifluoroethoxymethyl)benzoyl]amino]-N-(2,2,2-trifluoroethyl)benzamide
CID 46451358
N-[[3-(4-fluorophenyl)phenyl]methyl]-5-(phenylmethoxymethyl)-1-[4-(2,2,2-trifluoroethylcarbamoyl)phenyl]triazole-4-carboxamide
CID 69371103
benzyl 4-[[4-(trifluoromethyl)benzoyl]amino]piperidine-1-carboxylate
CID 108563054
1-(2-phenylmethoxyethyl)-3-(thian-4-yl)urea
CID 71981654
N-[(3-methoxyphenyl)methyl]-5-(phenylmethoxymethyl)-1-[4-(2,2,2-trifluoroethylcarbamoyl)phenyl]triazole-4-carboxamide
CID 69369978
N-[difluoro-(2,3,4-trifluorophenyl)methoxy]-5-(phenylmethoxymethyl)-1-[4-(2,2,2-trifluoroethylcarbamoyl)phenyl]triazole-4-carboxamide
CID 87800360
4-(cyclopropylcarbamoylamino)-N-(2-phenylethyl)benzamide
CID 39884786
N-(3-phenoxypropyl)-4-(2,2,2-trifluoroethoxymethyl)benzamide
CID 55484171
N-(3-phenylmethoxypropyl)benzamide
CID 60701514

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-4-(phenylmethoxymethyl)-3-[4-(2,2,2-trifluoroethylcarbamoyl)phenyl]-1,2-dihydrotriazol-1-ium-5-carboxamide?
The IUPAC name of N-cyclopropyl-4-(phenylmethoxymethyl)-3-[4-(2,2,2-trifluoroethylcarbamoyl)phenyl]-1,2-dihydrotriazol-1-ium-5-carboxamide (CID 143308079) is N-cyclopropyl-4-(phenylmethoxymethyl)-3-[4-(2,2,2-trifluoroethylcarbamoyl)phenyl]-1,2-dihydrotriazol-1-ium-5-carboxamide.
What is the SMILES notation for N-cyclopropyl-4-(phenylmethoxymethyl)-3-[4-(2,2,2-trifluoroethylcarbamoyl)phenyl]-1,2-dihydrotriazol-1-ium-5-carboxamide?
The canonical SMILES for N-cyclopropyl-4-(phenylmethoxymethyl)-3-[4-(2,2,2-trifluoroethylcarbamoyl)phenyl]-1,2-dihydrotriazol-1-ium-5-carboxamide is O=C(NC1CC1)C1=C(COCc2ccccc2)N(c2ccc(C(=O)NCC(F)(F)F)cc2)N[NH2+]1.
What is the InChIKey of N-cyclopropyl-4-(phenylmethoxymethyl)-3-[4-(2,2,2-trifluoroethylcarbamoyl)phenyl]-1,2-dihydrotriazol-1-ium-5-carboxamide?
The InChIKey is CIIPYCXKVUYZRG-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H24F3N5O3/c24-23(25,26)14-27-21(32)16-6-10-18(11-7-16)31-19(13-34-12-15-4-2-1-3-5-15)20(29-30-31)22(33)28-17-8-9-17/h1-7,10-11,17,29-30H,8-9,12-14H2,(H,27,32)(H,28,33)/p+1.
What are the key properties of N-cyclopropyl-4-(phenylmethoxymethyl)-3-[4-(2,2,2-trifluoroethylcarbamoyl)phenyl]-1,2-dihydrotriazol-1-ium-5-carboxamide?
N-cyclopropyl-4-(phenylmethoxymethyl)-3-[4-(2,2,2-trifluoroethylcarbamoyl)phenyl]-1,2-dihydrotriazol-1-ium-5-carboxamide has a molecular weight of 476.48 g/mol, XLogP of 1.49, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-4-(phenylmethoxymethyl)-3-[4-(2,2,2-trifluoroethylcarbamoyl)phenyl]-1,2-dihydrotriazol-1-ium-5-carboxamide is sourced from PubChem (CID 143308079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).