carbonic acid;2-[[2-[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]acetyl]amino]-N-cyclopropyl-2-[3-(trifluoromethyl)phenyl]acetamide

C26H24ClF6N5O7 — CID 121482017

IUPACcarbonic acid;2-[[2-[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]acetyl]amino]-N-cyclopropyl-2-[3-(trifluoromethyl)phenyl]acetamide
SMILESO=C(Cn1nc(-c2ccc(Cl)cc2)n(C[C@H](O)C(F)(F)F)c1=O)NC(C(=O)NC1CC1)c1cccc(C(F)(F)F)c1.O=C(O)O
InChIInChI=1S/C25H22ClF6N5O4.CH2O3/c26-16-6-4-13(5-7-16)21-35-37(23(41)36(21)11-18(38)25(30,31)32)12-19(39)34-20(22(40)33-17-8-9-17)14-2-1-3-15(10-14)24(27,28)29;2-1(3)4/h1-7,10,17-18,20,38H,8-9,11-12H2,(H,33,40)(H,34,39);(H2,2,3,4)/t18-,20?;/m0./s1
InChIKeyLICSZPVUPNYGOH-ISZYABMKSA-N
MW667.95 g/mol
LogP3.67
Rot. Bonds9

About carbonic acid;2-[[2-[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]acetyl]amino]-N-cyclopropyl-2-[3-(trifluoromethyl)phenyl]acetamide

carbonic acid;2-[[2-[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]acetyl]amino]-N-cyclopropyl-2-[3-(trifluoromethyl)phenyl]acetamide (PubChem CID 121482017) has the molecular formula C26H24ClF6N5O7 and a molecular weight of 667.95 g/mol. Its IUPAC name is carbonic acid;2-[[2-[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]acetyl]amino]-N-cyclopropyl-2-[3-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Namecarbonic acid;2-[[2-[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]acetyl]amino]-N-cyclopropyl-2-[3-(trifluoromethyl)phenyl]acetamide
PubChem CID121482017
Molecular FormulaC26H24ClF6N5O7
Molecular Weight667.95 g/mol
Exact Mass667.13
IUPAC Namecarbonic acid;2-[[2-[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]acetyl]amino]-N-cyclopropyl-2-[3-(trifluoromethyl)phenyl]acetamide
SMILESO=C(Cn1nc(-c2ccc(Cl)cc2)n(C[C@H](O)C(F)(F)F)c1=O)NC(C(=O)NC1CC1)c1cccc(C(F)(F)F)c1.O=C(O)O
InChIInChI=1S/C25H22ClF6N5O4.CH2O3/c26-16-6-4-13(5-7-16)21-35-37(23(41)36(21)11-18(38)25(30,31)32)12-19(39)34-20(22(40)33-17-8-9-17)14-2-1-3-15(10-14)24(27,28)29;2-1(3)4/h1-7,10,17-18,20,38H,8-9,11-12H2,(H,33,40)(H,34,39);(H2,2,3,4)/t18-,20?;/m0./s1
InChIKeyLICSZPVUPNYGOH-ISZYABMKSA-N
XLogP3.67
TPSA175.78 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500667.95
LogP ≤ 53.67
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of carbonic acid;2-[[2-[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]acetyl]amino]-N-cyclopropyl-2-[3-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of carbonic acid;2-[[2-[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]acetyl]amino]-N-cyclopropyl-2-[3-(trifluoromethyl)phenyl]acetamide (CID 121482017) is carbonic acid;2-[[2-[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]acetyl]amino]-N-cyclopropyl-2-[3-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for carbonic acid;2-[[2-[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]acetyl]amino]-N-cyclopropyl-2-[3-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for carbonic acid;2-[[2-[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]acetyl]amino]-N-cyclopropyl-2-[3-(trifluoromethyl)phenyl]acetamide is O=C(Cn1nc(-c2ccc(Cl)cc2)n(C[C@H](O)C(F)(F)F)c1=O)NC(C(=O)NC1CC1)c1cccc(C(F)(F)F)c1.O=C(O)O.
What is the InChIKey of carbonic acid;2-[[2-[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]acetyl]amino]-N-cyclopropyl-2-[3-(trifluoromethyl)phenyl]acetamide?
The InChIKey is LICSZPVUPNYGOH-ISZYABMKSA-N. The full InChI is InChI=1S/C25H22ClF6N5O4.CH2O3/c26-16-6-4-13(5-7-16)21-35-37(23(41)36(21)11-18(38)25(30,31)32)12-19(39)34-20(22(40)33-17-8-9-17)14-2-1-3-15(10-14)24(27,28)29;2-1(3)4/h1-7,10,17-18,20,38H,8-9,11-12H2,(H,33,40)(H,34,39);(H2,2,3,4)/t18-,20?;/m0./s1.
What are the key properties of carbonic acid;2-[[2-[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]acetyl]amino]-N-cyclopropyl-2-[3-(trifluoromethyl)phenyl]acetamide?
carbonic acid;2-[[2-[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]acetyl]amino]-N-cyclopropyl-2-[3-(trifluoromethyl)phenyl]acetamide has a molecular weight of 667.95 g/mol, XLogP of 3.67, 9 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for carbonic acid;2-[[2-[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]acetyl]amino]-N-cyclopropyl-2-[3-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 121482017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).