N-[(2S)-2-(cyclopentylmethyl)-3-[2-[5-(5-methyl-1,3,4-oxadiazol-2-yl)-4-(trifluoromethyl)pyrimidin-2-yl]hydrazinyl]-3-oxopropyl]-N-hydroxyformamide

C18H22F3N7O4 — CID 87263995

IUPACN-[(2S)-2-(cyclopentylmethyl)-3-[2-[5-(5-methyl-1,3,4-oxadiazol-2-yl)-4-(trifluoromethyl)pyrimidin-2-yl]hydrazinyl]-3-oxopropyl]-N-hydroxyformamide
SMILESCc1nnc(-c2cnc(NNC(=O)[C@@H](CC3CCCC3)CN(O)C=O)nc2C(F)(F)F)o1
InChIInChI=1S/C18H22F3N7O4/c1-10-24-26-16(32-10)13-7-22-17(23-14(13)18(19,20)21)27-25-15(30)12(8-28(31)9-29)6-11-4-2-3-5-11/h7,9,11-12,31H,2-6,8H2,1H3,(H,25,30)(H,22,23,27)/t12-/m0/s1
InChIKeyATBKRWXYCJAKLG-LBPRGKRZSA-N
MW457.41 g/mol
LogP2.34
Rot. Bonds9

About N-[(2S)-2-(cyclopentylmethyl)-3-[2-[5-(5-methyl-1,3,4-oxadiazol-2-yl)-4-(trifluoromethyl)pyrimidin-2-yl]hydrazinyl]-3-oxopropyl]-N-hydroxyformamide

N-[(2S)-2-(cyclopentylmethyl)-3-[2-[5-(5-methyl-1,3,4-oxadiazol-2-yl)-4-(trifluoromethyl)pyrimidin-2-yl]hydrazinyl]-3-oxopropyl]-N-hydroxyformamide (PubChem CID 87263995) has the molecular formula C18H22F3N7O4 and a molecular weight of 457.41 g/mol. Its IUPAC name is N-[(2S)-2-(cyclopentylmethyl)-3-[2-[5-(5-methyl-1,3,4-oxadiazol-2-yl)-4-(trifluoromethyl)pyrimidin-2-yl]hydrazinyl]-3-oxopropyl]-N-hydroxyformamide.

Molecular Properties

Compound NameN-[(2S)-2-(cyclopentylmethyl)-3-[2-[5-(5-methyl-1,3,4-oxadiazol-2-yl)-4-(trifluoromethyl)pyrimidin-2-yl]hydrazinyl]-3-oxopropyl]-N-hydroxyformamide
PubChem CID87263995
Molecular FormulaC18H22F3N7O4
Molecular Weight457.41 g/mol
Exact Mass457.17
IUPAC NameN-[(2S)-2-(cyclopentylmethyl)-3-[2-[5-(5-methyl-1,3,4-oxadiazol-2-yl)-4-(trifluoromethyl)pyrimidin-2-yl]hydrazinyl]-3-oxopropyl]-N-hydroxyformamide
SMILESCc1nnc(-c2cnc(NNC(=O)[C@@H](CC3CCCC3)CN(O)C=O)nc2C(F)(F)F)o1
InChIInChI=1S/C18H22F3N7O4/c1-10-24-26-16(32-10)13-7-22-17(23-14(13)18(19,20)21)27-25-15(30)12(8-28(31)9-29)6-11-4-2-3-5-11/h7,9,11-12,31H,2-6,8H2,1H3,(H,25,30)(H,22,23,27)/t12-/m0/s1
InChIKeyATBKRWXYCJAKLG-LBPRGKRZSA-N
XLogP2.34
TPSA146.37 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.41
LogP ≤ 52.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-(cyclopentylmethyl)-3-[2-[5-(5-methyl-1,3,4-oxadiazol-2-yl)-4-(trifluoromethyl)pyrimidin-2-yl]hydrazinyl]-3-oxopropyl]-N-hydroxyformamide?
The IUPAC name of N-[(2S)-2-(cyclopentylmethyl)-3-[2-[5-(5-methyl-1,3,4-oxadiazol-2-yl)-4-(trifluoromethyl)pyrimidin-2-yl]hydrazinyl]-3-oxopropyl]-N-hydroxyformamide (CID 87263995) is N-[(2S)-2-(cyclopentylmethyl)-3-[2-[5-(5-methyl-1,3,4-oxadiazol-2-yl)-4-(trifluoromethyl)pyrimidin-2-yl]hydrazinyl]-3-oxopropyl]-N-hydroxyformamide.
What is the SMILES notation for N-[(2S)-2-(cyclopentylmethyl)-3-[2-[5-(5-methyl-1,3,4-oxadiazol-2-yl)-4-(trifluoromethyl)pyrimidin-2-yl]hydrazinyl]-3-oxopropyl]-N-hydroxyformamide?
The canonical SMILES for N-[(2S)-2-(cyclopentylmethyl)-3-[2-[5-(5-methyl-1,3,4-oxadiazol-2-yl)-4-(trifluoromethyl)pyrimidin-2-yl]hydrazinyl]-3-oxopropyl]-N-hydroxyformamide is Cc1nnc(-c2cnc(NNC(=O)[C@@H](CC3CCCC3)CN(O)C=O)nc2C(F)(F)F)o1.
What is the InChIKey of N-[(2S)-2-(cyclopentylmethyl)-3-[2-[5-(5-methyl-1,3,4-oxadiazol-2-yl)-4-(trifluoromethyl)pyrimidin-2-yl]hydrazinyl]-3-oxopropyl]-N-hydroxyformamide?
The InChIKey is ATBKRWXYCJAKLG-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H22F3N7O4/c1-10-24-26-16(32-10)13-7-22-17(23-14(13)18(19,20)21)27-25-15(30)12(8-28(31)9-29)6-11-4-2-3-5-11/h7,9,11-12,31H,2-6,8H2,1H3,(H,25,30)(H,22,23,27)/t12-/m0/s1.
What are the key properties of N-[(2S)-2-(cyclopentylmethyl)-3-[2-[5-(5-methyl-1,3,4-oxadiazol-2-yl)-4-(trifluoromethyl)pyrimidin-2-yl]hydrazinyl]-3-oxopropyl]-N-hydroxyformamide?
N-[(2S)-2-(cyclopentylmethyl)-3-[2-[5-(5-methyl-1,3,4-oxadiazol-2-yl)-4-(trifluoromethyl)pyrimidin-2-yl]hydrazinyl]-3-oxopropyl]-N-hydroxyformamide has a molecular weight of 457.41 g/mol, XLogP of 2.34, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-(cyclopentylmethyl)-3-[2-[5-(5-methyl-1,3,4-oxadiazol-2-yl)-4-(trifluoromethyl)pyrimidin-2-yl]hydrazinyl]-3-oxopropyl]-N-hydroxyformamide is sourced from PubChem (CID 87263995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).