N-hydroxy-N-[(2S)-4-thiophen-2-yl-2-[[[4-(trifluoromethyl)pyrimidin-2-yl]amino]carbamoyl]butyl]formamide

C15H16F3N5O3S — CID 87264504

IUPACN-hydroxy-N-[(2S)-4-thiophen-2-yl-2-[[[4-(trifluoromethyl)pyrimidin-2-yl]amino]carbamoyl]butyl]formamide
SMILESO=CN(O)C[C@H](CCc1cccs1)C(=O)NNc1nccc(C(F)(F)F)n1
InChIInChI=1S/C15H16F3N5O3S/c16-15(17,18)12-5-6-19-14(20-12)22-21-13(25)10(8-23(26)9-24)3-4-11-2-1-7-27-11/h1-2,5-7,9-10,26H,3-4,8H2,(H,21,25)(H,19,20,22)/t10-/m0/s1
InChIKeyAKDPWYSISAKRCO-JTQLQIEISA-N
MW403.39 g/mol
LogP2.10
Rot. Bonds9

About N-hydroxy-N-[(2S)-4-thiophen-2-yl-2-[[[4-(trifluoromethyl)pyrimidin-2-yl]amino]carbamoyl]butyl]formamide

N-hydroxy-N-[(2S)-4-thiophen-2-yl-2-[[[4-(trifluoromethyl)pyrimidin-2-yl]amino]carbamoyl]butyl]formamide (PubChem CID 87264504) has the molecular formula C15H16F3N5O3S and a molecular weight of 403.39 g/mol. Its IUPAC name is N-hydroxy-N-[(2S)-4-thiophen-2-yl-2-[[[4-(trifluoromethyl)pyrimidin-2-yl]amino]carbamoyl]butyl]formamide.

Molecular Properties

Compound NameN-hydroxy-N-[(2S)-4-thiophen-2-yl-2-[[[4-(trifluoromethyl)pyrimidin-2-yl]amino]carbamoyl]butyl]formamide
PubChem CID87264504
Molecular FormulaC15H16F3N5O3S
Molecular Weight403.39 g/mol
Exact Mass403.09
IUPAC NameN-hydroxy-N-[(2S)-4-thiophen-2-yl-2-[[[4-(trifluoromethyl)pyrimidin-2-yl]amino]carbamoyl]butyl]formamide
SMILESO=CN(O)C[C@H](CCc1cccs1)C(=O)NNc1nccc(C(F)(F)F)n1
InChIInChI=1S/C15H16F3N5O3S/c16-15(17,18)12-5-6-19-14(20-12)22-21-13(25)10(8-23(26)9-24)3-4-11-2-1-7-27-11/h1-2,5-7,9-10,26H,3-4,8H2,(H,21,25)(H,19,20,22)/t10-/m0/s1
InChIKeyAKDPWYSISAKRCO-JTQLQIEISA-N
XLogP2.10
TPSA107.45 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.39
LogP ≤ 52.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-hydroxy-N-[(2R)-3-oxo-2-(thiophen-2-ylmethyl)-3-[2-[4-(trifluoromethyl)pyrimidin-2-yl]hydrazinyl]propyl]formamide
CID 87264297
N-hydroxy-N-[(2S)-3-oxo-2-(thiophen-2-ylmethyl)-3-[2-[4-(trifluoromethyl)pyrimidin-2-yl]hydrazinyl]propyl]formamide
CID 87264301
N-hydroxy-N-[(2R)-4-thiophen-2-yl-2-[[[4-(trifluoromethyl)pyrimidin-2-yl]amino]carbamoyl]butyl]formamide
CID 87264502
N-[(2R)-3-[amino-[4-(trifluoromethyl)pyrimidin-2-yl]amino]-3-oxo-2-(thiophen-2-ylmethyl)propyl]-N-hydroxyformamide
CID 87694598
N-hydroxy-N-[3-oxo-2-(thiophen-2-ylmethyl)-3-[2-[4-(trifluoromethyl)pyrimidin-2-yl]hydrazinyl]propyl]formamide
CID 90893638
N-hydroxy-N-[4-thiophen-2-yl-2-[[[4-(trifluoromethyl)pyrimidin-2-yl]amino]carbamoyl]butyl]formamide
CID 91240134
N-hydroxy-N-[(2R)-2-[[(4-methylpyrimidin-2-yl)amino]carbamoyl]-4-thiophen-2-ylbutyl]formamide
CID 87264268
N-hydroxy-N-[(2S)-2-[[(4-methylpyrimidin-2-yl)amino]carbamoyl]-4-thiophen-2-ylbutyl]formamide
CID 87264274
N-hydroxy-N-[(2R)-3-[2-(4-methylpyrimidin-2-yl)hydrazinyl]-3-oxo-2-(thiophen-2-ylmethyl)propyl]formamide
CID 87264490
N-hydroxy-N-[(2S)-3-[2-(4-methylpyrimidin-2-yl)hydrazinyl]-3-oxo-2-(thiophen-2-ylmethyl)propyl]formamide
CID 87264492
N-hydroxy-N-[2-[[(4-methylpyrimidin-2-yl)amino]carbamoyl]-4-thiophen-2-ylbutyl]formamide
CID 87264749
N-hydroxy-N-[(2S)-2-[[[4-(4-methylsulfinylphenyl)pyrimidin-2-yl]amino]carbamoyl]heptyl]formamide
CID 87755869

Frequently Asked Questions

What is the IUPAC name of N-hydroxy-N-[(2S)-4-thiophen-2-yl-2-[[[4-(trifluoromethyl)pyrimidin-2-yl]amino]carbamoyl]butyl]formamide?
The IUPAC name of N-hydroxy-N-[(2S)-4-thiophen-2-yl-2-[[[4-(trifluoromethyl)pyrimidin-2-yl]amino]carbamoyl]butyl]formamide (CID 87264504) is N-hydroxy-N-[(2S)-4-thiophen-2-yl-2-[[[4-(trifluoromethyl)pyrimidin-2-yl]amino]carbamoyl]butyl]formamide.
What is the SMILES notation for N-hydroxy-N-[(2S)-4-thiophen-2-yl-2-[[[4-(trifluoromethyl)pyrimidin-2-yl]amino]carbamoyl]butyl]formamide?
The canonical SMILES for N-hydroxy-N-[(2S)-4-thiophen-2-yl-2-[[[4-(trifluoromethyl)pyrimidin-2-yl]amino]carbamoyl]butyl]formamide is O=CN(O)C[C@H](CCc1cccs1)C(=O)NNc1nccc(C(F)(F)F)n1.
What is the InChIKey of N-hydroxy-N-[(2S)-4-thiophen-2-yl-2-[[[4-(trifluoromethyl)pyrimidin-2-yl]amino]carbamoyl]butyl]formamide?
The InChIKey is AKDPWYSISAKRCO-JTQLQIEISA-N. The full InChI is InChI=1S/C15H16F3N5O3S/c16-15(17,18)12-5-6-19-14(20-12)22-21-13(25)10(8-23(26)9-24)3-4-11-2-1-7-27-11/h1-2,5-7,9-10,26H,3-4,8H2,(H,21,25)(H,19,20,22)/t10-/m0/s1.
What are the key properties of N-hydroxy-N-[(2S)-4-thiophen-2-yl-2-[[[4-(trifluoromethyl)pyrimidin-2-yl]amino]carbamoyl]butyl]formamide?
N-hydroxy-N-[(2S)-4-thiophen-2-yl-2-[[[4-(trifluoromethyl)pyrimidin-2-yl]amino]carbamoyl]butyl]formamide has a molecular weight of 403.39 g/mol, XLogP of 2.10, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-N-[(2S)-4-thiophen-2-yl-2-[[[4-(trifluoromethyl)pyrimidin-2-yl]amino]carbamoyl]butyl]formamide is sourced from PubChem (CID 87264504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).