ethyl 3-[3-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-5-(3-oxopiperazine-1-carbonyl)-1,2,4-triazol-1-yl]pyridine-4-carboxylate

C27H25ClF3N9O6 — CID 142564656

IUPACethyl 3-[3-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-5-(3-oxopiperazine-1-carbonyl)-1,2,4-triazol-1-yl]pyridine-4-carboxylate
SMILESCCOC(=O)c1ccncc1-n1nc(Cn2nc(-c3ccc(Cl)cc3)n(C[C@H](O)C(F)(F)F)c2=O)nc1C(=O)N1CCNC(=O)C1
InChIInChI=1S/C27H25ClF3N9O6/c1-2-46-25(44)17-7-8-32-11-18(17)40-23(24(43)37-10-9-33-21(42)14-37)34-20(35-40)13-39-26(45)38(12-19(41)27(29,30)31)22(36-39)15-3-5-16(28)6-4-15/h3-8,11,19,41H,2,9-10,12-14H2,1H3,(H,33,42)/t19-/m0/s1
InChIKeyPXWQVKPOWNHMNM-IBGZPJMESA-N
MW664.00 g/mol
LogP1.06
Rot. Bonds9

About ethyl 3-[3-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-5-(3-oxopiperazine-1-carbonyl)-1,2,4-triazol-1-yl]pyridine-4-carboxylate

ethyl 3-[3-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-5-(3-oxopiperazine-1-carbonyl)-1,2,4-triazol-1-yl]pyridine-4-carboxylate (PubChem CID 142564656) has the molecular formula C27H25ClF3N9O6 and a molecular weight of 664.00 g/mol. Its IUPAC name is ethyl 3-[3-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-5-(3-oxopiperazine-1-carbonyl)-1,2,4-triazol-1-yl]pyridine-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-[3-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-5-(3-oxopiperazine-1-carbonyl)-1,2,4-triazol-1-yl]pyridine-4-carboxylate
PubChem CID142564656
Molecular FormulaC27H25ClF3N9O6
Molecular Weight664.00 g/mol
Exact Mass663.16
IUPAC Nameethyl 3-[3-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-5-(3-oxopiperazine-1-carbonyl)-1,2,4-triazol-1-yl]pyridine-4-carboxylate
SMILESCCOC(=O)c1ccncc1-n1nc(Cn2nc(-c3ccc(Cl)cc3)n(C[C@H](O)C(F)(F)F)c2=O)nc1C(=O)N1CCNC(=O)C1
InChIInChI=1S/C27H25ClF3N9O6/c1-2-46-25(44)17-7-8-32-11-18(17)40-23(24(43)37-10-9-33-21(42)14-37)34-20(35-40)13-39-26(45)38(12-19(41)27(29,30)31)22(36-39)15-3-5-16(28)6-4-15/h3-8,11,19,41H,2,9-10,12-14H2,1H3,(H,33,42)/t19-/m0/s1
InChIKeyPXWQVKPOWNHMNM-IBGZPJMESA-N
XLogP1.06
TPSA179.36 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.00
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Analyze ethyl 3-[3-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-5-(3-oxopiperazine-1-carbonyl)-1,2,4-triazol-1-yl]pyridine-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[3-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-5-(3-oxopiperazine-1-carbonyl)-1,2,4-triazol-1-yl]-N-(3,3,3-trifluoropropyl)pyridine-4-carboxamide
CID 142564385
4-[5-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-2-[4-[2-(methoxymethyl)pyrrolidine-1-carbonyl]-3-pyridinyl]-1,2,4-triazole-3-carbonyl]piperazin-2-one
CID 142564525
5-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-2-(4-chloro-3-pyridinyl)-1,2,4-triazole-3-carbohydrazide
CID 142564316
3-[5-[(2-amino-2-methylpropyl)carbamoyl]-3-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]-N-[(1R,2S)-2-fluorocyclopropyl]pyridine-4-carboxamide
CID 155186573
N-(2-amino-2-methylpropyl)-5-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-2-[4-[2-(methoxymethyl)pyrrolidine-1-carbonyl]-3-pyridinyl]-1,2,4-triazole-3-carboxamide
CID 155071589
5-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]methyl]-2-(4-chloro-3-pyridinyl)-N-(1-formylpyrrolidin-3-yl)-1,2,4-triazole-3-carboxamide
CID 155071669
2-[3-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-5-(3-oxopiperidine-1-carbonyl)-1,2,4-triazol-1-yl]pyridine-3-carboxylic acid
CID 157089187
ethyl 3-[5-bromo-3-[[3-(4-chlorophenyl)-5-oxo-4-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]pyridine-2-carboxylate
CID 155071486
5-(4-chlorophenyl)-2-[[1-(3-chlorophenyl)-5-(morpholine-4-carbonyl)-1,2,4-triazol-3-yl]methyl]-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-3-one
CID 142564304
methyl 2-[5-carbamoyl-3-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]pyridine-3-carboxylate
CID 138558979
methyl 2-(2-chloro-4-methyl-3-pyridinyl)-5-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]methyl]-1,2,4-triazole-3-carboxylate
CID 138558998
methyl 2-(2-chloro-4-methyl-3-pyridinyl)-5-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-1,2,4-triazole-3-carboxylate
CID 138558997

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-5-(3-oxopiperazine-1-carbonyl)-1,2,4-triazol-1-yl]pyridine-4-carboxylate?
The IUPAC name of ethyl 3-[3-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-5-(3-oxopiperazine-1-carbonyl)-1,2,4-triazol-1-yl]pyridine-4-carboxylate (CID 142564656) is ethyl 3-[3-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-5-(3-oxopiperazine-1-carbonyl)-1,2,4-triazol-1-yl]pyridine-4-carboxylate.
What is the SMILES notation for ethyl 3-[3-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-5-(3-oxopiperazine-1-carbonyl)-1,2,4-triazol-1-yl]pyridine-4-carboxylate?
The canonical SMILES for ethyl 3-[3-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-5-(3-oxopiperazine-1-carbonyl)-1,2,4-triazol-1-yl]pyridine-4-carboxylate is CCOC(=O)c1ccncc1-n1nc(Cn2nc(-c3ccc(Cl)cc3)n(C[C@H](O)C(F)(F)F)c2=O)nc1C(=O)N1CCNC(=O)C1.
What is the InChIKey of ethyl 3-[3-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-5-(3-oxopiperazine-1-carbonyl)-1,2,4-triazol-1-yl]pyridine-4-carboxylate?
The InChIKey is PXWQVKPOWNHMNM-IBGZPJMESA-N. The full InChI is InChI=1S/C27H25ClF3N9O6/c1-2-46-25(44)17-7-8-32-11-18(17)40-23(24(43)37-10-9-33-21(42)14-37)34-20(35-40)13-39-26(45)38(12-19(41)27(29,30)31)22(36-39)15-3-5-16(28)6-4-15/h3-8,11,19,41H,2,9-10,12-14H2,1H3,(H,33,42)/t19-/m0/s1.
What are the key properties of ethyl 3-[3-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-5-(3-oxopiperazine-1-carbonyl)-1,2,4-triazol-1-yl]pyridine-4-carboxylate?
ethyl 3-[3-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-5-(3-oxopiperazine-1-carbonyl)-1,2,4-triazol-1-yl]pyridine-4-carboxylate has a molecular weight of 664.00 g/mol, XLogP of 1.06, 9 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-5-(3-oxopiperazine-1-carbonyl)-1,2,4-triazol-1-yl]pyridine-4-carboxylate is sourced from PubChem (CID 142564656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).