N-[4-[2-amino-9-(trifluoromethyl)-3H-1,4-benzodiazepin-5-yl]phenyl]propanamide

C19H17F3N4O — CID 22153732

IUPACN-[4-[2-amino-9-(trifluoromethyl)-3H-1,4-benzodiazepin-5-yl]phenyl]propanamide
SMILESCCC(=O)Nc1ccc(C2=NCC(N)=Nc3c2cccc3C(F)(F)F)cc1
InChIInChI=1S/C19H17F3N4O/c1-2-16(27)25-12-8-6-11(7-9-12)17-13-4-3-5-14(19(20,21)22)18(13)26-15(23)10-24-17/h3-9H,2,10H2,1H3,(H2,23,26)(H,25,27)
InChIKeyAMTSFIHMQIDDOK-UHFFFAOYSA-N
MW374.37 g/mol
LogP3.89
Rot. Bonds3

About N-[4-[2-amino-9-(trifluoromethyl)-3H-1,4-benzodiazepin-5-yl]phenyl]propanamide

N-[4-[2-amino-9-(trifluoromethyl)-3H-1,4-benzodiazepin-5-yl]phenyl]propanamide (PubChem CID 22153732) has the molecular formula C19H17F3N4O and a molecular weight of 374.37 g/mol. Its IUPAC name is N-[4-[2-amino-9-(trifluoromethyl)-3H-1,4-benzodiazepin-5-yl]phenyl]propanamide.

Molecular Properties

Compound NameN-[4-[2-amino-9-(trifluoromethyl)-3H-1,4-benzodiazepin-5-yl]phenyl]propanamide
PubChem CID22153732
Molecular FormulaC19H17F3N4O
Molecular Weight374.37 g/mol
Exact Mass374.14
IUPAC NameN-[4-[2-amino-9-(trifluoromethyl)-3H-1,4-benzodiazepin-5-yl]phenyl]propanamide
SMILESCCC(=O)Nc1ccc(C2=NCC(N)=Nc3c2cccc3C(F)(F)F)cc1
InChIInChI=1S/C19H17F3N4O/c1-2-16(27)25-12-8-6-11(7-9-12)17-13-4-3-5-14(19(20,21)22)18(13)26-15(23)10-24-17/h3-9H,2,10H2,1H3,(H2,23,26)(H,25,27)
InChIKeyAMTSFIHMQIDDOK-UHFFFAOYSA-N
XLogP3.89
TPSA79.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.37
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-amino-9-(trifluoromethyl)-3H-1,4-benzodiazepin-5-yl]phenyl]propanamide?
The IUPAC name of N-[4-[2-amino-9-(trifluoromethyl)-3H-1,4-benzodiazepin-5-yl]phenyl]propanamide (CID 22153732) is N-[4-[2-amino-9-(trifluoromethyl)-3H-1,4-benzodiazepin-5-yl]phenyl]propanamide.
What is the SMILES notation for N-[4-[2-amino-9-(trifluoromethyl)-3H-1,4-benzodiazepin-5-yl]phenyl]propanamide?
The canonical SMILES for N-[4-[2-amino-9-(trifluoromethyl)-3H-1,4-benzodiazepin-5-yl]phenyl]propanamide is CCC(=O)Nc1ccc(C2=NCC(N)=Nc3c2cccc3C(F)(F)F)cc1.
What is the InChIKey of N-[4-[2-amino-9-(trifluoromethyl)-3H-1,4-benzodiazepin-5-yl]phenyl]propanamide?
The InChIKey is AMTSFIHMQIDDOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3N4O/c1-2-16(27)25-12-8-6-11(7-9-12)17-13-4-3-5-14(19(20,21)22)18(13)26-15(23)10-24-17/h3-9H,2,10H2,1H3,(H2,23,26)(H,25,27).
What are the key properties of N-[4-[2-amino-9-(trifluoromethyl)-3H-1,4-benzodiazepin-5-yl]phenyl]propanamide?
N-[4-[2-amino-9-(trifluoromethyl)-3H-1,4-benzodiazepin-5-yl]phenyl]propanamide has a molecular weight of 374.37 g/mol, XLogP of 3.89, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-amino-9-(trifluoromethyl)-3H-1,4-benzodiazepin-5-yl]phenyl]propanamide is sourced from PubChem (CID 22153732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).