2-[5-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-pyridin-3-yltriazole-4-carbonyl]-4-(2-chlorophenyl)triazol-1-yl]acetaldehyde

C27H16ClF6N7O2 — CID 87716287

IUPAC2-[5-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-pyridin-3-yltriazole-4-carbonyl]-4-(2-chlorophenyl)triazol-1-yl]acetaldehyde
SMILESO=CCn1nnc(-c2ccccc2Cl)c1C(=O)c1nnn(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1-c1cccnc1
InChIInChI=1S/C27H16ClF6N7O2/c28-20-6-2-1-5-19(20)21-24(40(8-9-42)38-36-21)25(43)22-23(16-4-3-7-35-13-16)41(39-37-22)14-15-10-17(26(29,30)31)12-18(11-15)27(32,33)34/h1-7,9-13H,8,14H2
InChIKeyUZXSIVIENYOLFI-UHFFFAOYSA-N
MW619.91 g/mol
LogP5.77
Rot. Bonds8

About 2-[5-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-pyridin-3-yltriazole-4-carbonyl]-4-(2-chlorophenyl)triazol-1-yl]acetaldehyde

2-[5-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-pyridin-3-yltriazole-4-carbonyl]-4-(2-chlorophenyl)triazol-1-yl]acetaldehyde (PubChem CID 87716287) has the molecular formula C27H16ClF6N7O2 and a molecular weight of 619.91 g/mol. Its IUPAC name is 2-[5-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-pyridin-3-yltriazole-4-carbonyl]-4-(2-chlorophenyl)triazol-1-yl]acetaldehyde.

Molecular Properties

Compound Name2-[5-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-pyridin-3-yltriazole-4-carbonyl]-4-(2-chlorophenyl)triazol-1-yl]acetaldehyde
PubChem CID87716287
Molecular FormulaC27H16ClF6N7O2
Molecular Weight619.91 g/mol
Exact Mass619.10
IUPAC Name2-[5-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-pyridin-3-yltriazole-4-carbonyl]-4-(2-chlorophenyl)triazol-1-yl]acetaldehyde
SMILESO=CCn1nnc(-c2ccccc2Cl)c1C(=O)c1nnn(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1-c1cccnc1
InChIInChI=1S/C27H16ClF6N7O2/c28-20-6-2-1-5-19(20)21-24(40(8-9-42)38-36-21)25(43)22-23(16-4-3-7-35-13-16)41(39-37-22)14-15-10-17(26(29,30)31)12-18(11-15)27(32,33)34/h1-7,9-13H,8,14H2
InChIKeyUZXSIVIENYOLFI-UHFFFAOYSA-N
XLogP5.77
TPSA108.45 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.91
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-pyridin-3-yltriazole-4-carbonyl]-4-(2-chlorophenyl)triazol-1-yl]acetaldehyde?
The IUPAC name of 2-[5-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-pyridin-3-yltriazole-4-carbonyl]-4-(2-chlorophenyl)triazol-1-yl]acetaldehyde (CID 87716287) is 2-[5-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-pyridin-3-yltriazole-4-carbonyl]-4-(2-chlorophenyl)triazol-1-yl]acetaldehyde.
What is the SMILES notation for 2-[5-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-pyridin-3-yltriazole-4-carbonyl]-4-(2-chlorophenyl)triazol-1-yl]acetaldehyde?
The canonical SMILES for 2-[5-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-pyridin-3-yltriazole-4-carbonyl]-4-(2-chlorophenyl)triazol-1-yl]acetaldehyde is O=CCn1nnc(-c2ccccc2Cl)c1C(=O)c1nnn(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1-c1cccnc1.
What is the InChIKey of 2-[5-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-pyridin-3-yltriazole-4-carbonyl]-4-(2-chlorophenyl)triazol-1-yl]acetaldehyde?
The InChIKey is UZXSIVIENYOLFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H16ClF6N7O2/c28-20-6-2-1-5-19(20)21-24(40(8-9-42)38-36-21)25(43)22-23(16-4-3-7-35-13-16)41(39-37-22)14-15-10-17(26(29,30)31)12-18(11-15)27(32,33)34/h1-7,9-13H,8,14H2.
What are the key properties of 2-[5-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-pyridin-3-yltriazole-4-carbonyl]-4-(2-chlorophenyl)triazol-1-yl]acetaldehyde?
2-[5-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-pyridin-3-yltriazole-4-carbonyl]-4-(2-chlorophenyl)triazol-1-yl]acetaldehyde has a molecular weight of 619.91 g/mol, XLogP of 5.77, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-pyridin-3-yltriazole-4-carbonyl]-4-(2-chlorophenyl)triazol-1-yl]acetaldehyde is sourced from PubChem (CID 87716287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).