N-[2-[[(2S)-3-[(2,4-dimethylphenyl)methylamino]-1-(ethylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide

C24H29F3N4O3 — CID 10205937

IUPACN-[2-[[(2S)-3-[(2,4-dimethylphenyl)methylamino]-1-(ethylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
SMILESCCNC(=O)[C@H](CNCc1ccc(C)cc1C)NC(=O)CNC(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C24H29F3N4O3/c1-4-29-23(34)20(13-28-12-18-9-8-15(2)10-16(18)3)31-21(32)14-30-22(33)17-6-5-7-19(11-17)24(25,26)27/h5-11,20,28H,4,12-14H2,1-3H3,(H,29,34)(H,30,33)(H,31,32)/t20-/m0/s1
InChIKeyJQTQSHYGYDYRLA-FQEVSTJZSA-N
MW478.52 g/mol
LogP2.46
Rot. Bonds10

About N-[2-[[(2S)-3-[(2,4-dimethylphenyl)methylamino]-1-(ethylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide

N-[2-[[(2S)-3-[(2,4-dimethylphenyl)methylamino]-1-(ethylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide (PubChem CID 10205937) has the molecular formula C24H29F3N4O3 and a molecular weight of 478.52 g/mol. Its IUPAC name is N-[2-[[(2S)-3-[(2,4-dimethylphenyl)methylamino]-1-(ethylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[2-[[(2S)-3-[(2,4-dimethylphenyl)methylamino]-1-(ethylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
PubChem CID10205937
Molecular FormulaC24H29F3N4O3
Molecular Weight478.52 g/mol
Exact Mass478.22
IUPAC NameN-[2-[[(2S)-3-[(2,4-dimethylphenyl)methylamino]-1-(ethylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
SMILESCCNC(=O)[C@H](CNCc1ccc(C)cc1C)NC(=O)CNC(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C24H29F3N4O3/c1-4-29-23(34)20(13-28-12-18-9-8-15(2)10-16(18)3)31-21(32)14-30-22(33)17-6-5-7-19(11-17)24(25,26)27/h5-11,20,28H,4,12-14H2,1-3H3,(H,29,34)(H,30,33)(H,31,32)/t20-/m0/s1
InChIKeyJQTQSHYGYDYRLA-FQEVSTJZSA-N
XLogP2.46
TPSA99.33 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.52
LogP ≤ 52.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[(2S)-3-[(2,4-dimethylphenyl)methylamino]-1-(ethylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[2-[[(2S)-3-[(2,4-dimethylphenyl)methylamino]-1-(ethylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide (CID 10205937) is N-[2-[[(2S)-3-[(2,4-dimethylphenyl)methylamino]-1-(ethylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[2-[[(2S)-3-[(2,4-dimethylphenyl)methylamino]-1-(ethylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[2-[[(2S)-3-[(2,4-dimethylphenyl)methylamino]-1-(ethylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide is CCNC(=O)[C@H](CNCc1ccc(C)cc1C)NC(=O)CNC(=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of N-[2-[[(2S)-3-[(2,4-dimethylphenyl)methylamino]-1-(ethylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The InChIKey is JQTQSHYGYDYRLA-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H29F3N4O3/c1-4-29-23(34)20(13-28-12-18-9-8-15(2)10-16(18)3)31-21(32)14-30-22(33)17-6-5-7-19(11-17)24(25,26)27/h5-11,20,28H,4,12-14H2,1-3H3,(H,29,34)(H,30,33)(H,31,32)/t20-/m0/s1.
What are the key properties of N-[2-[[(2S)-3-[(2,4-dimethylphenyl)methylamino]-1-(ethylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
N-[2-[[(2S)-3-[(2,4-dimethylphenyl)methylamino]-1-(ethylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide has a molecular weight of 478.52 g/mol, XLogP of 2.46, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[(2S)-3-[(2,4-dimethylphenyl)methylamino]-1-(ethylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 10205937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).