N-(cyclopentylmethyl)-N-[2-(hydroxyamino)-2-oxoethyl]-3,3-dimethyl-2-[[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]carbamoylamino]butanamide

C26H38F3N5O5 — CID 91270130

IUPACN-(cyclopentylmethyl)-N-[2-(hydroxyamino)-2-oxoethyl]-3,3-dimethyl-2-[[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]carbamoylamino]butanamide
SMILESCC(C)(C)C(NC(=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1)C(=O)N(CC(=O)NO)CC1CCCC1
InChIInChI=1S/C26H38F3N5O5/c1-25(2,3)22(23(36)34(16-21(35)32-38)15-17-6-4-5-7-17)31-24(37)30-19-14-18(26(27,28)29)8-9-20(19)33-10-12-39-13-11-33/h8-9,14,17,22,38H,4-7,10-13,15-16H2,1-3H3,(H,32,35)(H2,30,31,37)
InChIKeyWCXPDMNRIPSWLC-UHFFFAOYSA-N
MW557.61 g/mol
LogP3.60
Rot. Bonds8

About N-(cyclopentylmethyl)-N-[2-(hydroxyamino)-2-oxoethyl]-3,3-dimethyl-2-[[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]carbamoylamino]butanamide

N-(cyclopentylmethyl)-N-[2-(hydroxyamino)-2-oxoethyl]-3,3-dimethyl-2-[[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]carbamoylamino]butanamide (PubChem CID 91270130) has the molecular formula C26H38F3N5O5 and a molecular weight of 557.61 g/mol. Its IUPAC name is N-(cyclopentylmethyl)-N-[2-(hydroxyamino)-2-oxoethyl]-3,3-dimethyl-2-[[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]carbamoylamino]butanamide.

Molecular Properties

Compound NameN-(cyclopentylmethyl)-N-[2-(hydroxyamino)-2-oxoethyl]-3,3-dimethyl-2-[[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]carbamoylamino]butanamide
PubChem CID91270130
Molecular FormulaC26H38F3N5O5
Molecular Weight557.61 g/mol
Exact Mass557.28
IUPAC NameN-(cyclopentylmethyl)-N-[2-(hydroxyamino)-2-oxoethyl]-3,3-dimethyl-2-[[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]carbamoylamino]butanamide
SMILESCC(C)(C)C(NC(=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1)C(=O)N(CC(=O)NO)CC1CCCC1
InChIInChI=1S/C26H38F3N5O5/c1-25(2,3)22(23(36)34(16-21(35)32-38)15-17-6-4-5-7-17)31-24(37)30-19-14-18(26(27,28)29)8-9-20(19)33-10-12-39-13-11-33/h8-9,14,17,22,38H,4-7,10-13,15-16H2,1-3H3,(H,32,35)(H2,30,31,37)
InChIKeyWCXPDMNRIPSWLC-UHFFFAOYSA-N
XLogP3.60
TPSA123.24 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.61
LogP ≤ 53.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(cyclopentylmethyl)-N-[2-(hydroxyamino)-2-oxoethyl]-3,3-dimethyl-2-[[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]carbamoylamino]butanamide?
The IUPAC name of N-(cyclopentylmethyl)-N-[2-(hydroxyamino)-2-oxoethyl]-3,3-dimethyl-2-[[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]carbamoylamino]butanamide (CID 91270130) is N-(cyclopentylmethyl)-N-[2-(hydroxyamino)-2-oxoethyl]-3,3-dimethyl-2-[[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]carbamoylamino]butanamide.
What is the SMILES notation for N-(cyclopentylmethyl)-N-[2-(hydroxyamino)-2-oxoethyl]-3,3-dimethyl-2-[[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]carbamoylamino]butanamide?
The canonical SMILES for N-(cyclopentylmethyl)-N-[2-(hydroxyamino)-2-oxoethyl]-3,3-dimethyl-2-[[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]carbamoylamino]butanamide is CC(C)(C)C(NC(=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1)C(=O)N(CC(=O)NO)CC1CCCC1.
What is the InChIKey of N-(cyclopentylmethyl)-N-[2-(hydroxyamino)-2-oxoethyl]-3,3-dimethyl-2-[[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]carbamoylamino]butanamide?
The InChIKey is WCXPDMNRIPSWLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38F3N5O5/c1-25(2,3)22(23(36)34(16-21(35)32-38)15-17-6-4-5-7-17)31-24(37)30-19-14-18(26(27,28)29)8-9-20(19)33-10-12-39-13-11-33/h8-9,14,17,22,38H,4-7,10-13,15-16H2,1-3H3,(H,32,35)(H2,30,31,37).
What are the key properties of N-(cyclopentylmethyl)-N-[2-(hydroxyamino)-2-oxoethyl]-3,3-dimethyl-2-[[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]carbamoylamino]butanamide?
N-(cyclopentylmethyl)-N-[2-(hydroxyamino)-2-oxoethyl]-3,3-dimethyl-2-[[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]carbamoylamino]butanamide has a molecular weight of 557.61 g/mol, XLogP of 3.60, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclopentylmethyl)-N-[2-(hydroxyamino)-2-oxoethyl]-3,3-dimethyl-2-[[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]carbamoylamino]butanamide is sourced from PubChem (CID 91270130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).