N-[1-[(4-chloro-2-fluorophenyl)-pyrimidin-5-ylmethyl]piperidin-4-yl]-5-methyl-1,2-oxazole-3-carboxamide

C21H21ClFN5O2 — CID 56672781

IUPACN-[1-[(4-chloro-2-fluorophenyl)-pyrimidin-5-ylmethyl]piperidin-4-yl]-5-methyl-1,2-oxazole-3-carboxamide
SMILESCc1cc(C(=O)NC2CCN(C(c3cncnc3)c3ccc(Cl)cc3F)CC2)no1
InChIInChI=1S/C21H21ClFN5O2/c1-13-8-19(27-30-13)21(29)26-16-4-6-28(7-5-16)20(14-10-24-12-25-11-14)17-3-2-15(22)9-18(17)23/h2-3,8-12,16,20H,4-7H2,1H3,(H,26,29)
InChIKeyZMDYJHWZJYQBPJ-UHFFFAOYSA-N
MW429.88 g/mol
LogP3.55
Rot. Bonds5

About N-[1-[(4-chloro-2-fluorophenyl)-pyrimidin-5-ylmethyl]piperidin-4-yl]-5-methyl-1,2-oxazole-3-carboxamide

N-[1-[(4-chloro-2-fluorophenyl)-pyrimidin-5-ylmethyl]piperidin-4-yl]-5-methyl-1,2-oxazole-3-carboxamide (PubChem CID 56672781) has the molecular formula C21H21ClFN5O2 and a molecular weight of 429.88 g/mol. Its IUPAC name is N-[1-[(4-chloro-2-fluorophenyl)-pyrimidin-5-ylmethyl]piperidin-4-yl]-5-methyl-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound NameN-[1-[(4-chloro-2-fluorophenyl)-pyrimidin-5-ylmethyl]piperidin-4-yl]-5-methyl-1,2-oxazole-3-carboxamide
PubChem CID56672781
Molecular FormulaC21H21ClFN5O2
Molecular Weight429.88 g/mol
Exact Mass429.14
IUPAC NameN-[1-[(4-chloro-2-fluorophenyl)-pyrimidin-5-ylmethyl]piperidin-4-yl]-5-methyl-1,2-oxazole-3-carboxamide
SMILESCc1cc(C(=O)NC2CCN(C(c3cncnc3)c3ccc(Cl)cc3F)CC2)no1
InChIInChI=1S/C21H21ClFN5O2/c1-13-8-19(27-30-13)21(29)26-16-4-6-28(7-5-16)20(14-10-24-12-25-11-14)17-3-2-15(22)9-18(17)23/h2-3,8-12,16,20H,4-7H2,1H3,(H,26,29)
InChIKeyZMDYJHWZJYQBPJ-UHFFFAOYSA-N
XLogP3.55
TPSA84.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.88
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(4-chloro-2-fluorophenyl)-pyrimidin-5-ylmethyl]piperidin-4-yl]-5-methyl-1,2-oxazole-3-carboxamide?
The IUPAC name of N-[1-[(4-chloro-2-fluorophenyl)-pyrimidin-5-ylmethyl]piperidin-4-yl]-5-methyl-1,2-oxazole-3-carboxamide (CID 56672781) is N-[1-[(4-chloro-2-fluorophenyl)-pyrimidin-5-ylmethyl]piperidin-4-yl]-5-methyl-1,2-oxazole-3-carboxamide.
What is the SMILES notation for N-[1-[(4-chloro-2-fluorophenyl)-pyrimidin-5-ylmethyl]piperidin-4-yl]-5-methyl-1,2-oxazole-3-carboxamide?
The canonical SMILES for N-[1-[(4-chloro-2-fluorophenyl)-pyrimidin-5-ylmethyl]piperidin-4-yl]-5-methyl-1,2-oxazole-3-carboxamide is Cc1cc(C(=O)NC2CCN(C(c3cncnc3)c3ccc(Cl)cc3F)CC2)no1.
What is the InChIKey of N-[1-[(4-chloro-2-fluorophenyl)-pyrimidin-5-ylmethyl]piperidin-4-yl]-5-methyl-1,2-oxazole-3-carboxamide?
The InChIKey is ZMDYJHWZJYQBPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClFN5O2/c1-13-8-19(27-30-13)21(29)26-16-4-6-28(7-5-16)20(14-10-24-12-25-11-14)17-3-2-15(22)9-18(17)23/h2-3,8-12,16,20H,4-7H2,1H3,(H,26,29).
What are the key properties of N-[1-[(4-chloro-2-fluorophenyl)-pyrimidin-5-ylmethyl]piperidin-4-yl]-5-methyl-1,2-oxazole-3-carboxamide?
N-[1-[(4-chloro-2-fluorophenyl)-pyrimidin-5-ylmethyl]piperidin-4-yl]-5-methyl-1,2-oxazole-3-carboxamide has a molecular weight of 429.88 g/mol, XLogP of 3.55, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(4-chloro-2-fluorophenyl)-pyrimidin-5-ylmethyl]piperidin-4-yl]-5-methyl-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 56672781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).