N-[(3R,4R)-1-(cyclopropylmethyl)-3-[methyl(2-pyridin-2-ylethyl)carbamoyl]piperidin-4-yl]-5-(2,4-difluorophenyl)-1,2-oxazole-3-carboxamide

C28H31F2N5O3 — CID 134209833

IUPACN-[(3R,4R)-1-(cyclopropylmethyl)-3-[methyl(2-pyridin-2-ylethyl)carbamoyl]piperidin-4-yl]-5-(2,4-difluorophenyl)-1,2-oxazole-3-carboxamide
SMILESCN(CCc1ccccn1)C(=O)[C@@H]1CN(CC2CC2)CC[C@H]1NC(=O)c1cc(-c2ccc(F)cc2F)on1
InChIInChI=1S/C28H31F2N5O3/c1-34(12-9-20-4-2-3-11-31-20)28(37)22-17-35(16-18-5-6-18)13-10-24(22)32-27(36)25-15-26(38-33-25)21-8-7-19(29)14-23(21)30/h2-4,7-8,11,14-15,18,22,24H,5-6,9-10,12-13,16-17H2,1H3,(H,32,36)/t22-,24-/m1/s1
InChIKeyXDGWENRORROONZ-ISKFKSNPSA-N
MW523.58 g/mol
LogP3.55
Rot. Bonds9

About N-[(3R,4R)-1-(cyclopropylmethyl)-3-[methyl(2-pyridin-2-ylethyl)carbamoyl]piperidin-4-yl]-5-(2,4-difluorophenyl)-1,2-oxazole-3-carboxamide

N-[(3R,4R)-1-(cyclopropylmethyl)-3-[methyl(2-pyridin-2-ylethyl)carbamoyl]piperidin-4-yl]-5-(2,4-difluorophenyl)-1,2-oxazole-3-carboxamide (PubChem CID 134209833) has the molecular formula C28H31F2N5O3 and a molecular weight of 523.58 g/mol. Its IUPAC name is N-[(3R,4R)-1-(cyclopropylmethyl)-3-[methyl(2-pyridin-2-ylethyl)carbamoyl]piperidin-4-yl]-5-(2,4-difluorophenyl)-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound NameN-[(3R,4R)-1-(cyclopropylmethyl)-3-[methyl(2-pyridin-2-ylethyl)carbamoyl]piperidin-4-yl]-5-(2,4-difluorophenyl)-1,2-oxazole-3-carboxamide
PubChem CID134209833
Molecular FormulaC28H31F2N5O3
Molecular Weight523.58 g/mol
Exact Mass523.24
IUPAC NameN-[(3R,4R)-1-(cyclopropylmethyl)-3-[methyl(2-pyridin-2-ylethyl)carbamoyl]piperidin-4-yl]-5-(2,4-difluorophenyl)-1,2-oxazole-3-carboxamide
SMILESCN(CCc1ccccn1)C(=O)[C@@H]1CN(CC2CC2)CC[C@H]1NC(=O)c1cc(-c2ccc(F)cc2F)on1
InChIInChI=1S/C28H31F2N5O3/c1-34(12-9-20-4-2-3-11-31-20)28(37)22-17-35(16-18-5-6-18)13-10-24(22)32-27(36)25-15-26(38-33-25)21-8-7-19(29)14-23(21)30/h2-4,7-8,11,14-15,18,22,24H,5-6,9-10,12-13,16-17H2,1H3,(H,32,36)/t22-,24-/m1/s1
InChIKeyXDGWENRORROONZ-ISKFKSNPSA-N
XLogP3.55
TPSA91.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.58
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-[(3R,4R)-1-(cyclopropylmethyl)-3-[methyl(2-pyridin-2-ylethyl)carbamoyl]piperidin-4-yl]-5-(2,4-difluorophenyl)-1,2-oxazole-3-carboxamide?
The IUPAC name of N-[(3R,4R)-1-(cyclopropylmethyl)-3-[methyl(2-pyridin-2-ylethyl)carbamoyl]piperidin-4-yl]-5-(2,4-difluorophenyl)-1,2-oxazole-3-carboxamide (CID 134209833) is N-[(3R,4R)-1-(cyclopropylmethyl)-3-[methyl(2-pyridin-2-ylethyl)carbamoyl]piperidin-4-yl]-5-(2,4-difluorophenyl)-1,2-oxazole-3-carboxamide.
What is the SMILES notation for N-[(3R,4R)-1-(cyclopropylmethyl)-3-[methyl(2-pyridin-2-ylethyl)carbamoyl]piperidin-4-yl]-5-(2,4-difluorophenyl)-1,2-oxazole-3-carboxamide?
The canonical SMILES for N-[(3R,4R)-1-(cyclopropylmethyl)-3-[methyl(2-pyridin-2-ylethyl)carbamoyl]piperidin-4-yl]-5-(2,4-difluorophenyl)-1,2-oxazole-3-carboxamide is CN(CCc1ccccn1)C(=O)[C@@H]1CN(CC2CC2)CC[C@H]1NC(=O)c1cc(-c2ccc(F)cc2F)on1.
What is the InChIKey of N-[(3R,4R)-1-(cyclopropylmethyl)-3-[methyl(2-pyridin-2-ylethyl)carbamoyl]piperidin-4-yl]-5-(2,4-difluorophenyl)-1,2-oxazole-3-carboxamide?
The InChIKey is XDGWENRORROONZ-ISKFKSNPSA-N. The full InChI is InChI=1S/C28H31F2N5O3/c1-34(12-9-20-4-2-3-11-31-20)28(37)22-17-35(16-18-5-6-18)13-10-24(22)32-27(36)25-15-26(38-33-25)21-8-7-19(29)14-23(21)30/h2-4,7-8,11,14-15,18,22,24H,5-6,9-10,12-13,16-17H2,1H3,(H,32,36)/t22-,24-/m1/s1.
What are the key properties of N-[(3R,4R)-1-(cyclopropylmethyl)-3-[methyl(2-pyridin-2-ylethyl)carbamoyl]piperidin-4-yl]-5-(2,4-difluorophenyl)-1,2-oxazole-3-carboxamide?
N-[(3R,4R)-1-(cyclopropylmethyl)-3-[methyl(2-pyridin-2-ylethyl)carbamoyl]piperidin-4-yl]-5-(2,4-difluorophenyl)-1,2-oxazole-3-carboxamide has a molecular weight of 523.58 g/mol, XLogP of 3.55, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4R)-1-(cyclopropylmethyl)-3-[methyl(2-pyridin-2-ylethyl)carbamoyl]piperidin-4-yl]-5-(2,4-difluorophenyl)-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 134209833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).