1-chloro-3-(4-fluorophenyl)-7-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizine-2-carboxamide

C22H18ClF4N5O2 — CID 51041174

IUPAC1-chloro-3-(4-fluorophenyl)-7-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizine-2-carboxamide
SMILESCCC(O)(c1cn(Cc2ccn3c(-c4ccc(F)cc4)c(C(N)=O)c(Cl)c3c2)nn1)C(F)(F)F
InChIInChI=1S/C22H18ClF4N5O2/c1-2-21(34,22(25,26)27)16-11-31(30-29-16)10-12-7-8-32-15(9-12)18(23)17(20(28)33)19(32)13-3-5-14(24)6-4-13/h3-9,11,34H,2,10H2,1H3,(H2,28,33)
InChIKeyGODMFNMVKPGLDJ-UHFFFAOYSA-N
MW495.86 g/mol
LogP4.30
Rot. Bonds6

About 1-chloro-3-(4-fluorophenyl)-7-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizine-2-carboxamide

1-chloro-3-(4-fluorophenyl)-7-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizine-2-carboxamide (PubChem CID 51041174) has the molecular formula C22H18ClF4N5O2 and a molecular weight of 495.86 g/mol. Its IUPAC name is 1-chloro-3-(4-fluorophenyl)-7-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizine-2-carboxamide.

Molecular Properties

Compound Name1-chloro-3-(4-fluorophenyl)-7-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizine-2-carboxamide
PubChem CID51041174
Molecular FormulaC22H18ClF4N5O2
Molecular Weight495.86 g/mol
Exact Mass495.11
IUPAC Name1-chloro-3-(4-fluorophenyl)-7-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizine-2-carboxamide
SMILESCCC(O)(c1cn(Cc2ccn3c(-c4ccc(F)cc4)c(C(N)=O)c(Cl)c3c2)nn1)C(F)(F)F
InChIInChI=1S/C22H18ClF4N5O2/c1-2-21(34,22(25,26)27)16-11-31(30-29-16)10-12-7-8-32-15(9-12)18(23)17(20(28)33)19(32)13-3-5-14(24)6-4-13/h3-9,11,34H,2,10H2,1H3,(H2,28,33)
InChIKeyGODMFNMVKPGLDJ-UHFFFAOYSA-N
XLogP4.30
TPSA98.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.86
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-(4-fluorophenyl)-7-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizine-2-carboxamide?
The IUPAC name of 1-chloro-3-(4-fluorophenyl)-7-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizine-2-carboxamide (CID 51041174) is 1-chloro-3-(4-fluorophenyl)-7-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizine-2-carboxamide.
What is the SMILES notation for 1-chloro-3-(4-fluorophenyl)-7-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizine-2-carboxamide?
The canonical SMILES for 1-chloro-3-(4-fluorophenyl)-7-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizine-2-carboxamide is CCC(O)(c1cn(Cc2ccn3c(-c4ccc(F)cc4)c(C(N)=O)c(Cl)c3c2)nn1)C(F)(F)F.
What is the InChIKey of 1-chloro-3-(4-fluorophenyl)-7-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizine-2-carboxamide?
The InChIKey is GODMFNMVKPGLDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClF4N5O2/c1-2-21(34,22(25,26)27)16-11-31(30-29-16)10-12-7-8-32-15(9-12)18(23)17(20(28)33)19(32)13-3-5-14(24)6-4-13/h3-9,11,34H,2,10H2,1H3,(H2,28,33).
What are the key properties of 1-chloro-3-(4-fluorophenyl)-7-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizine-2-carboxamide?
1-chloro-3-(4-fluorophenyl)-7-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizine-2-carboxamide has a molecular weight of 495.86 g/mol, XLogP of 4.30, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-(4-fluorophenyl)-7-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizine-2-carboxamide is sourced from PubChem (CID 51041174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).