N-[2-[[(2S,3S)-1-[(2,4-dimethylphenyl)methylamino]-3-hydroxyhexan-2-yl]amino]-2-oxoethyl]-2-(propan-2-ylcarbamoylamino)-5-(trifluoromethyl)benzamide

C29H40F3N5O4 — CID 10281715

IUPACN-[2-[[(2S,3S)-1-[(2,4-dimethylphenyl)methylamino]-3-hydroxyhexan-2-yl]amino]-2-oxoethyl]-2-(propan-2-ylcarbamoylamino)-5-(trifluoromethyl)benzamide
SMILESCCC[C@H](O)[C@H](CNCc1ccc(C)cc1C)NC(=O)CNC(=O)c1cc(C(F)(F)F)ccc1NC(=O)NC(C)C
InChIInChI=1S/C29H40F3N5O4/c1-6-7-25(38)24(15-33-14-20-9-8-18(4)12-19(20)5)36-26(39)16-34-27(40)22-13-21(29(30,31)32)10-11-23(22)37-28(41)35-17(2)3/h8-13,17,24-25,33,38H,6-7,14-16H2,1-5H3,(H,34,40)(H,36,39)(H2,35,37,41)/t24-,25-/m0/s1
InChIKeyACFBGSHYQKWEDV-DQEYMECFSA-N
MW579.66 g/mol
LogP4.02
Rot. Bonds13

About N-[2-[[(2S,3S)-1-[(2,4-dimethylphenyl)methylamino]-3-hydroxyhexan-2-yl]amino]-2-oxoethyl]-2-(propan-2-ylcarbamoylamino)-5-(trifluoromethyl)benzamide

N-[2-[[(2S,3S)-1-[(2,4-dimethylphenyl)methylamino]-3-hydroxyhexan-2-yl]amino]-2-oxoethyl]-2-(propan-2-ylcarbamoylamino)-5-(trifluoromethyl)benzamide (PubChem CID 10281715) has the molecular formula C29H40F3N5O4 and a molecular weight of 579.66 g/mol. Its IUPAC name is N-[2-[[(2S,3S)-1-[(2,4-dimethylphenyl)methylamino]-3-hydroxyhexan-2-yl]amino]-2-oxoethyl]-2-(propan-2-ylcarbamoylamino)-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[2-[[(2S,3S)-1-[(2,4-dimethylphenyl)methylamino]-3-hydroxyhexan-2-yl]amino]-2-oxoethyl]-2-(propan-2-ylcarbamoylamino)-5-(trifluoromethyl)benzamide
PubChem CID10281715
Molecular FormulaC29H40F3N5O4
Molecular Weight579.66 g/mol
Exact Mass579.30
IUPAC NameN-[2-[[(2S,3S)-1-[(2,4-dimethylphenyl)methylamino]-3-hydroxyhexan-2-yl]amino]-2-oxoethyl]-2-(propan-2-ylcarbamoylamino)-5-(trifluoromethyl)benzamide
SMILESCCC[C@H](O)[C@H](CNCc1ccc(C)cc1C)NC(=O)CNC(=O)c1cc(C(F)(F)F)ccc1NC(=O)NC(C)C
InChIInChI=1S/C29H40F3N5O4/c1-6-7-25(38)24(15-33-14-20-9-8-18(4)12-19(20)5)36-26(39)16-34-27(40)22-13-21(29(30,31)32)10-11-23(22)37-28(41)35-17(2)3/h8-13,17,24-25,33,38H,6-7,14-16H2,1-5H3,(H,34,40)(H,36,39)(H2,35,37,41)/t24-,25-/m0/s1
InChIKeyACFBGSHYQKWEDV-DQEYMECFSA-N
XLogP4.02
TPSA131.59 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.66
LogP ≤ 54.02
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

Analyze N-[2-[[(2S,3S)-1-[(2,4-dimethylphenyl)methylamino]-3-hydroxyhexan-2-yl]amino]-2-oxoethyl]-2-(propan-2-ylcarbamoylamino)-5-(trifluoromethyl)benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[(2S,3S)-1-[(2,4-dimethylphenyl)methylamino]-3-hydroxyhexan-2-yl]amino]-2-oxoethyl]-2-(propan-2-ylcarbamoylamino)-5-(trifluoromethyl)benzamide?
The IUPAC name of N-[2-[[(2S,3S)-1-[(2,4-dimethylphenyl)methylamino]-3-hydroxyhexan-2-yl]amino]-2-oxoethyl]-2-(propan-2-ylcarbamoylamino)-5-(trifluoromethyl)benzamide (CID 10281715) is N-[2-[[(2S,3S)-1-[(2,4-dimethylphenyl)methylamino]-3-hydroxyhexan-2-yl]amino]-2-oxoethyl]-2-(propan-2-ylcarbamoylamino)-5-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[2-[[(2S,3S)-1-[(2,4-dimethylphenyl)methylamino]-3-hydroxyhexan-2-yl]amino]-2-oxoethyl]-2-(propan-2-ylcarbamoylamino)-5-(trifluoromethyl)benzamide?
The canonical SMILES for N-[2-[[(2S,3S)-1-[(2,4-dimethylphenyl)methylamino]-3-hydroxyhexan-2-yl]amino]-2-oxoethyl]-2-(propan-2-ylcarbamoylamino)-5-(trifluoromethyl)benzamide is CCC[C@H](O)[C@H](CNCc1ccc(C)cc1C)NC(=O)CNC(=O)c1cc(C(F)(F)F)ccc1NC(=O)NC(C)C.
What is the InChIKey of N-[2-[[(2S,3S)-1-[(2,4-dimethylphenyl)methylamino]-3-hydroxyhexan-2-yl]amino]-2-oxoethyl]-2-(propan-2-ylcarbamoylamino)-5-(trifluoromethyl)benzamide?
The InChIKey is ACFBGSHYQKWEDV-DQEYMECFSA-N. The full InChI is InChI=1S/C29H40F3N5O4/c1-6-7-25(38)24(15-33-14-20-9-8-18(4)12-19(20)5)36-26(39)16-34-27(40)22-13-21(29(30,31)32)10-11-23(22)37-28(41)35-17(2)3/h8-13,17,24-25,33,38H,6-7,14-16H2,1-5H3,(H,34,40)(H,36,39)(H2,35,37,41)/t24-,25-/m0/s1.
What are the key properties of N-[2-[[(2S,3S)-1-[(2,4-dimethylphenyl)methylamino]-3-hydroxyhexan-2-yl]amino]-2-oxoethyl]-2-(propan-2-ylcarbamoylamino)-5-(trifluoromethyl)benzamide?
N-[2-[[(2S,3S)-1-[(2,4-dimethylphenyl)methylamino]-3-hydroxyhexan-2-yl]amino]-2-oxoethyl]-2-(propan-2-ylcarbamoylamino)-5-(trifluoromethyl)benzamide has a molecular weight of 579.66 g/mol, XLogP of 4.02, 13 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[(2S,3S)-1-[(2,4-dimethylphenyl)methylamino]-3-hydroxyhexan-2-yl]amino]-2-oxoethyl]-2-(propan-2-ylcarbamoylamino)-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 10281715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).