2-chloro-N-[4-[(2H-pyrrol-5-ylamino)methyl]cyclohexyl]-5-(trifluoromethyl)benzamide

C19H21ClF3N3O — CID 58317484

IUPAC2-chloro-N-[4-[(2H-pyrrol-5-ylamino)methyl]cyclohexyl]-5-(trifluoromethyl)benzamide
SMILESO=C(NC1CCC(CNC2=NCC=C2)CC1)c1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C19H21ClF3N3O/c20-16-8-5-13(19(21,22)23)10-15(16)18(27)26-14-6-3-12(4-7-14)11-25-17-2-1-9-24-17/h1-2,5,8,10,12,14H,3-4,6-7,9,11H2,(H,24,25)(H,26,27)
InChIKeyQLXQQHUUZWEQET-UHFFFAOYSA-N
MW399.84 g/mol
LogP4.21
Rot. Bonds4

About 2-chloro-N-[4-[(2H-pyrrol-5-ylamino)methyl]cyclohexyl]-5-(trifluoromethyl)benzamide

2-chloro-N-[4-[(2H-pyrrol-5-ylamino)methyl]cyclohexyl]-5-(trifluoromethyl)benzamide (PubChem CID 58317484) has the molecular formula C19H21ClF3N3O and a molecular weight of 399.84 g/mol. Its IUPAC name is 2-chloro-N-[4-[(2H-pyrrol-5-ylamino)methyl]cyclohexyl]-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name2-chloro-N-[4-[(2H-pyrrol-5-ylamino)methyl]cyclohexyl]-5-(trifluoromethyl)benzamide
PubChem CID58317484
Molecular FormulaC19H21ClF3N3O
Molecular Weight399.84 g/mol
Exact Mass399.13
IUPAC Name2-chloro-N-[4-[(2H-pyrrol-5-ylamino)methyl]cyclohexyl]-5-(trifluoromethyl)benzamide
SMILESO=C(NC1CCC(CNC2=NCC=C2)CC1)c1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C19H21ClF3N3O/c20-16-8-5-13(19(21,22)23)10-15(16)18(27)26-14-6-3-12(4-7-14)11-25-17-2-1-9-24-17/h1-2,5,8,10,12,14H,3-4,6-7,9,11H2,(H,24,25)(H,26,27)
InChIKeyQLXQQHUUZWEQET-UHFFFAOYSA-N
XLogP4.21
TPSA53.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.84
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[4-[(2H-pyrrol-5-ylamino)methyl]cyclohexyl]-5-(trifluoromethyl)benzamide?
The IUPAC name of 2-chloro-N-[4-[(2H-pyrrol-5-ylamino)methyl]cyclohexyl]-5-(trifluoromethyl)benzamide (CID 58317484) is 2-chloro-N-[4-[(2H-pyrrol-5-ylamino)methyl]cyclohexyl]-5-(trifluoromethyl)benzamide.
What is the SMILES notation for 2-chloro-N-[4-[(2H-pyrrol-5-ylamino)methyl]cyclohexyl]-5-(trifluoromethyl)benzamide?
The canonical SMILES for 2-chloro-N-[4-[(2H-pyrrol-5-ylamino)methyl]cyclohexyl]-5-(trifluoromethyl)benzamide is O=C(NC1CCC(CNC2=NCC=C2)CC1)c1cc(C(F)(F)F)ccc1Cl.
What is the InChIKey of 2-chloro-N-[4-[(2H-pyrrol-5-ylamino)methyl]cyclohexyl]-5-(trifluoromethyl)benzamide?
The InChIKey is QLXQQHUUZWEQET-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClF3N3O/c20-16-8-5-13(19(21,22)23)10-15(16)18(27)26-14-6-3-12(4-7-14)11-25-17-2-1-9-24-17/h1-2,5,8,10,12,14H,3-4,6-7,9,11H2,(H,24,25)(H,26,27).
What are the key properties of 2-chloro-N-[4-[(2H-pyrrol-5-ylamino)methyl]cyclohexyl]-5-(trifluoromethyl)benzamide?
2-chloro-N-[4-[(2H-pyrrol-5-ylamino)methyl]cyclohexyl]-5-(trifluoromethyl)benzamide has a molecular weight of 399.84 g/mol, XLogP of 4.21, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[4-[(2H-pyrrol-5-ylamino)methyl]cyclohexyl]-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 58317484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).