1-[(4-chlorophenyl)methyl]-3-[2,2,2-trifluoro-1-(piperidin-4-ylamino)ethyl]indole-6-carbonitrile

C23H22ClF3N4 — CID 145485387

IUPAC1-[(4-chlorophenyl)methyl]-3-[2,2,2-trifluoro-1-(piperidin-4-ylamino)ethyl]indole-6-carbonitrile
SMILESN#Cc1ccc2c(C(NC3CCNCC3)C(F)(F)F)cn(Cc3ccc(Cl)cc3)c2c1
InChIInChI=1S/C23H22ClF3N4/c24-17-4-1-15(2-5-17)13-31-14-20(19-6-3-16(12-28)11-21(19)31)22(23(25,26)27)30-18-7-9-29-10-8-18/h1-6,11,14,18,22,29-30H,7-10,13H2
InChIKeyAMGSLEZSIIVYRZ-UHFFFAOYSA-N
MW446.90 g/mol
LogP5.16
Rot. Bonds5

About 1-[(4-chlorophenyl)methyl]-3-[2,2,2-trifluoro-1-(piperidin-4-ylamino)ethyl]indole-6-carbonitrile

1-[(4-chlorophenyl)methyl]-3-[2,2,2-trifluoro-1-(piperidin-4-ylamino)ethyl]indole-6-carbonitrile (PubChem CID 145485387) has the molecular formula C23H22ClF3N4 and a molecular weight of 446.90 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-3-[2,2,2-trifluoro-1-(piperidin-4-ylamino)ethyl]indole-6-carbonitrile.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-3-[2,2,2-trifluoro-1-(piperidin-4-ylamino)ethyl]indole-6-carbonitrile
PubChem CID145485387
Molecular FormulaC23H22ClF3N4
Molecular Weight446.90 g/mol
Exact Mass446.15
IUPAC Name1-[(4-chlorophenyl)methyl]-3-[2,2,2-trifluoro-1-(piperidin-4-ylamino)ethyl]indole-6-carbonitrile
SMILESN#Cc1ccc2c(C(NC3CCNCC3)C(F)(F)F)cn(Cc3ccc(Cl)cc3)c2c1
InChIInChI=1S/C23H22ClF3N4/c24-17-4-1-15(2-5-17)13-31-14-20(19-6-3-16(12-28)11-21(19)31)22(23(25,26)27)30-18-7-9-29-10-8-18/h1-6,11,14,18,22,29-30H,7-10,13H2
InChIKeyAMGSLEZSIIVYRZ-UHFFFAOYSA-N
XLogP5.16
TPSA52.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.90
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-3-[2,2,2-trifluoro-1-(piperidin-4-ylamino)ethyl]indole-6-carbonitrile?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-3-[2,2,2-trifluoro-1-(piperidin-4-ylamino)ethyl]indole-6-carbonitrile (CID 145485387) is 1-[(4-chlorophenyl)methyl]-3-[2,2,2-trifluoro-1-(piperidin-4-ylamino)ethyl]indole-6-carbonitrile.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-3-[2,2,2-trifluoro-1-(piperidin-4-ylamino)ethyl]indole-6-carbonitrile?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-3-[2,2,2-trifluoro-1-(piperidin-4-ylamino)ethyl]indole-6-carbonitrile is N#Cc1ccc2c(C(NC3CCNCC3)C(F)(F)F)cn(Cc3ccc(Cl)cc3)c2c1.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-3-[2,2,2-trifluoro-1-(piperidin-4-ylamino)ethyl]indole-6-carbonitrile?
The InChIKey is AMGSLEZSIIVYRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClF3N4/c24-17-4-1-15(2-5-17)13-31-14-20(19-6-3-16(12-28)11-21(19)31)22(23(25,26)27)30-18-7-9-29-10-8-18/h1-6,11,14,18,22,29-30H,7-10,13H2.
What are the key properties of 1-[(4-chlorophenyl)methyl]-3-[2,2,2-trifluoro-1-(piperidin-4-ylamino)ethyl]indole-6-carbonitrile?
1-[(4-chlorophenyl)methyl]-3-[2,2,2-trifluoro-1-(piperidin-4-ylamino)ethyl]indole-6-carbonitrile has a molecular weight of 446.90 g/mol, XLogP of 5.16, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-3-[2,2,2-trifluoro-1-(piperidin-4-ylamino)ethyl]indole-6-carbonitrile is sourced from PubChem (CID 145485387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).