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

C24H29F3N4O3 — CID 10227556

IUPACN-[2-[[(2S)-1-(dimethylamino)-3-[(2,4-dimethylphenyl)methylamino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
SMILESCc1ccc(CNC[C@H](NC(=O)CNC(=O)c2cccc(C(F)(F)F)c2)C(=O)N(C)C)c(C)c1
InChIInChI=1S/C24H29F3N4O3/c1-15-8-9-18(16(2)10-15)12-28-13-20(23(34)31(3)4)30-21(32)14-29-22(33)17-6-5-7-19(11-17)24(25,26)27/h5-11,20,28H,12-14H2,1-4H3,(H,29,33)(H,30,32)/t20-/m0/s1
InChIKeyUAHNSQXDPXCBOR-FQEVSTJZSA-N
MW478.52 g/mol
LogP2.41
Rot. Bonds9

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

N-[2-[[(2S)-1-(dimethylamino)-3-[(2,4-dimethylphenyl)methylamino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide (PubChem CID 10227556) has the molecular formula C24H29F3N4O3 and a molecular weight of 478.52 g/mol. Its IUPAC name is N-[2-[[(2S)-1-(dimethylamino)-3-[(2,4-dimethylphenyl)methylamino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[2-[[(2S)-1-(dimethylamino)-3-[(2,4-dimethylphenyl)methylamino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
PubChem CID10227556
Molecular FormulaC24H29F3N4O3
Molecular Weight478.52 g/mol
Exact Mass478.22
IUPAC NameN-[2-[[(2S)-1-(dimethylamino)-3-[(2,4-dimethylphenyl)methylamino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
SMILESCc1ccc(CNC[C@H](NC(=O)CNC(=O)c2cccc(C(F)(F)F)c2)C(=O)N(C)C)c(C)c1
InChIInChI=1S/C24H29F3N4O3/c1-15-8-9-18(16(2)10-15)12-28-13-20(23(34)31(3)4)30-21(32)14-29-22(33)17-6-5-7-19(11-17)24(25,26)27/h5-11,20,28H,12-14H2,1-4H3,(H,29,33)(H,30,32)/t20-/m0/s1
InChIKeyUAHNSQXDPXCBOR-FQEVSTJZSA-N
XLogP2.41
TPSA90.54 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.52
LogP ≤ 52.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[(2S)-1-(dimethylamino)-3-[(2,4-dimethylphenyl)methylamino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[2-[[(2S)-1-(dimethylamino)-3-[(2,4-dimethylphenyl)methylamino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide (CID 10227556) is N-[2-[[(2S)-1-(dimethylamino)-3-[(2,4-dimethylphenyl)methylamino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[2-[[(2S)-1-(dimethylamino)-3-[(2,4-dimethylphenyl)methylamino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[2-[[(2S)-1-(dimethylamino)-3-[(2,4-dimethylphenyl)methylamino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide is Cc1ccc(CNC[C@H](NC(=O)CNC(=O)c2cccc(C(F)(F)F)c2)C(=O)N(C)C)c(C)c1.
What is the InChIKey of N-[2-[[(2S)-1-(dimethylamino)-3-[(2,4-dimethylphenyl)methylamino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The InChIKey is UAHNSQXDPXCBOR-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H29F3N4O3/c1-15-8-9-18(16(2)10-15)12-28-13-20(23(34)31(3)4)30-21(32)14-29-22(33)17-6-5-7-19(11-17)24(25,26)27/h5-11,20,28H,12-14H2,1-4H3,(H,29,33)(H,30,32)/t20-/m0/s1.
What are the key properties of N-[2-[[(2S)-1-(dimethylamino)-3-[(2,4-dimethylphenyl)methylamino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
N-[2-[[(2S)-1-(dimethylamino)-3-[(2,4-dimethylphenyl)methylamino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide has a molecular weight of 478.52 g/mol, XLogP of 2.41, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[(2S)-1-(dimethylamino)-3-[(2,4-dimethylphenyl)methylamino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 10227556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).