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

C27H28F2N6O3 — CID 138676397

IUPACN-[(3R,4R)-1-(cyclopropylmethyl)-3-[(1-pyridin-2-ylcyclopropyl)carbamoyl]piperidin-4-yl]-5-(2,4-difluorophenyl)-1,3,4-oxadiazole-2-carboxamide
SMILESO=C(N[C@@H]1CCN(CC2CC2)C[C@H]1C(=O)NC1(c2ccccn2)CC1)c1nnc(-c2ccc(F)cc2F)o1
InChIInChI=1S/C27H28F2N6O3/c28-17-6-7-18(20(29)13-17)25-33-34-26(38-25)24(37)31-21-8-12-35(14-16-4-5-16)15-19(21)23(36)32-27(9-10-27)22-3-1-2-11-30-22/h1-3,6-7,11,13,16,19,21H,4-5,8-10,12,14-15H2,(H,31,37)(H,32,36)/t19-,21-/m1/s1
InChIKeyHKTDHVVDRCVZGF-TZIWHRDSSA-N
MW522.56 g/mol
LogP3.05
Rot. Bonds8

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

N-[(3R,4R)-1-(cyclopropylmethyl)-3-[(1-pyridin-2-ylcyclopropyl)carbamoyl]piperidin-4-yl]-5-(2,4-difluorophenyl)-1,3,4-oxadiazole-2-carboxamide (PubChem CID 138676397) has the molecular formula C27H28F2N6O3 and a molecular weight of 522.56 g/mol. Its IUPAC name is N-[(3R,4R)-1-(cyclopropylmethyl)-3-[(1-pyridin-2-ylcyclopropyl)carbamoyl]piperidin-4-yl]-5-(2,4-difluorophenyl)-1,3,4-oxadiazole-2-carboxamide.

Molecular Properties

Compound NameN-[(3R,4R)-1-(cyclopropylmethyl)-3-[(1-pyridin-2-ylcyclopropyl)carbamoyl]piperidin-4-yl]-5-(2,4-difluorophenyl)-1,3,4-oxadiazole-2-carboxamide
PubChem CID138676397
Molecular FormulaC27H28F2N6O3
Molecular Weight522.56 g/mol
Exact Mass522.22
IUPAC NameN-[(3R,4R)-1-(cyclopropylmethyl)-3-[(1-pyridin-2-ylcyclopropyl)carbamoyl]piperidin-4-yl]-5-(2,4-difluorophenyl)-1,3,4-oxadiazole-2-carboxamide
SMILESO=C(N[C@@H]1CCN(CC2CC2)C[C@H]1C(=O)NC1(c2ccccn2)CC1)c1nnc(-c2ccc(F)cc2F)o1
InChIInChI=1S/C27H28F2N6O3/c28-17-6-7-18(20(29)13-17)25-33-34-26(38-25)24(37)31-21-8-12-35(14-16-4-5-16)15-19(21)23(36)32-27(9-10-27)22-3-1-2-11-30-22/h1-3,6-7,11,13,16,19,21H,4-5,8-10,12,14-15H2,(H,31,37)(H,32,36)/t19-,21-/m1/s1
InChIKeyHKTDHVVDRCVZGF-TZIWHRDSSA-N
XLogP3.05
TPSA113.25 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.56
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(3R,4R)-1-(cyclopropylmethyl)-3-[(1-pyridin-2-ylcyclopropyl)carbamoyl]piperidin-4-yl]-5-(2,4-difluorophenyl)-1,3,4-oxadiazole-2-carboxamide?
The IUPAC name of N-[(3R,4R)-1-(cyclopropylmethyl)-3-[(1-pyridin-2-ylcyclopropyl)carbamoyl]piperidin-4-yl]-5-(2,4-difluorophenyl)-1,3,4-oxadiazole-2-carboxamide (CID 138676397) is N-[(3R,4R)-1-(cyclopropylmethyl)-3-[(1-pyridin-2-ylcyclopropyl)carbamoyl]piperidin-4-yl]-5-(2,4-difluorophenyl)-1,3,4-oxadiazole-2-carboxamide.
What is the SMILES notation for N-[(3R,4R)-1-(cyclopropylmethyl)-3-[(1-pyridin-2-ylcyclopropyl)carbamoyl]piperidin-4-yl]-5-(2,4-difluorophenyl)-1,3,4-oxadiazole-2-carboxamide?
The canonical SMILES for N-[(3R,4R)-1-(cyclopropylmethyl)-3-[(1-pyridin-2-ylcyclopropyl)carbamoyl]piperidin-4-yl]-5-(2,4-difluorophenyl)-1,3,4-oxadiazole-2-carboxamide is O=C(N[C@@H]1CCN(CC2CC2)C[C@H]1C(=O)NC1(c2ccccn2)CC1)c1nnc(-c2ccc(F)cc2F)o1.
What is the InChIKey of N-[(3R,4R)-1-(cyclopropylmethyl)-3-[(1-pyridin-2-ylcyclopropyl)carbamoyl]piperidin-4-yl]-5-(2,4-difluorophenyl)-1,3,4-oxadiazole-2-carboxamide?
The InChIKey is HKTDHVVDRCVZGF-TZIWHRDSSA-N. The full InChI is InChI=1S/C27H28F2N6O3/c28-17-6-7-18(20(29)13-17)25-33-34-26(38-25)24(37)31-21-8-12-35(14-16-4-5-16)15-19(21)23(36)32-27(9-10-27)22-3-1-2-11-30-22/h1-3,6-7,11,13,16,19,21H,4-5,8-10,12,14-15H2,(H,31,37)(H,32,36)/t19-,21-/m1/s1.
What are the key properties of N-[(3R,4R)-1-(cyclopropylmethyl)-3-[(1-pyridin-2-ylcyclopropyl)carbamoyl]piperidin-4-yl]-5-(2,4-difluorophenyl)-1,3,4-oxadiazole-2-carboxamide?
N-[(3R,4R)-1-(cyclopropylmethyl)-3-[(1-pyridin-2-ylcyclopropyl)carbamoyl]piperidin-4-yl]-5-(2,4-difluorophenyl)-1,3,4-oxadiazole-2-carboxamide has a molecular weight of 522.56 g/mol, XLogP of 3.05, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4R)-1-(cyclopropylmethyl)-3-[(1-pyridin-2-ylcyclopropyl)carbamoyl]piperidin-4-yl]-5-(2,4-difluorophenyl)-1,3,4-oxadiazole-2-carboxamide is sourced from PubChem (CID 138676397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).