N-[(3R,4R)-1-(cyclopropylmethyl)-3-[[(1R)-1-pyridin-2-ylethyl]carbamoyl]piperidin-4-yl]-5-(2,4,6-trifluorophenyl)-1,2-oxazole-3-carboxamide

C27H28F3N5O3 — CID 138676322

IUPACN-[(3R,4R)-1-(cyclopropylmethyl)-3-[[(1R)-1-pyridin-2-ylethyl]carbamoyl]piperidin-4-yl]-5-(2,4,6-trifluorophenyl)-1,2-oxazole-3-carboxamide
SMILESC[C@@H](NC(=O)[C@@H]1CN(CC2CC2)CC[C@H]1NC(=O)c1cc(-c2c(F)cc(F)cc2F)on1)c1ccccn1
InChIInChI=1S/C27H28F3N5O3/c1-15(21-4-2-3-8-31-21)32-26(36)18-14-35(13-16-5-6-16)9-7-22(18)33-27(37)23-12-24(38-34-23)25-19(29)10-17(28)11-20(25)30/h2-4,8,10-12,15-16,18,22H,5-7,9,13-14H2,1H3,(H,32,36)(H,33,37)/t15-,18-,22-/m1/s1
InChIKeyYPURIRNHCNIZCS-YBOAYWMSSA-N
MW527.55 g/mol
LogP3.86
Rot. Bonds8

About N-[(3R,4R)-1-(cyclopropylmethyl)-3-[[(1R)-1-pyridin-2-ylethyl]carbamoyl]piperidin-4-yl]-5-(2,4,6-trifluorophenyl)-1,2-oxazole-3-carboxamide

N-[(3R,4R)-1-(cyclopropylmethyl)-3-[[(1R)-1-pyridin-2-ylethyl]carbamoyl]piperidin-4-yl]-5-(2,4,6-trifluorophenyl)-1,2-oxazole-3-carboxamide (PubChem CID 138676322) has the molecular formula C27H28F3N5O3 and a molecular weight of 527.55 g/mol. Its IUPAC name is N-[(3R,4R)-1-(cyclopropylmethyl)-3-[[(1R)-1-pyridin-2-ylethyl]carbamoyl]piperidin-4-yl]-5-(2,4,6-trifluorophenyl)-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound NameN-[(3R,4R)-1-(cyclopropylmethyl)-3-[[(1R)-1-pyridin-2-ylethyl]carbamoyl]piperidin-4-yl]-5-(2,4,6-trifluorophenyl)-1,2-oxazole-3-carboxamide
PubChem CID138676322
Molecular FormulaC27H28F3N5O3
Molecular Weight527.55 g/mol
Exact Mass527.21
IUPAC NameN-[(3R,4R)-1-(cyclopropylmethyl)-3-[[(1R)-1-pyridin-2-ylethyl]carbamoyl]piperidin-4-yl]-5-(2,4,6-trifluorophenyl)-1,2-oxazole-3-carboxamide
SMILESC[C@@H](NC(=O)[C@@H]1CN(CC2CC2)CC[C@H]1NC(=O)c1cc(-c2c(F)cc(F)cc2F)on1)c1ccccn1
InChIInChI=1S/C27H28F3N5O3/c1-15(21-4-2-3-8-31-21)32-26(36)18-14-35(13-16-5-6-16)9-7-22(18)33-27(37)23-12-24(38-34-23)25-19(29)10-17(28)11-20(25)30/h2-4,8,10-12,15-16,18,22H,5-7,9,13-14H2,1H3,(H,32,36)(H,33,37)/t15-,18-,22-/m1/s1
InChIKeyYPURIRNHCNIZCS-YBOAYWMSSA-N
XLogP3.86
TPSA100.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.55
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(3R,4R)-1-(cyclopropylmethyl)-3-[[(1R)-1-pyridin-2-ylethyl]carbamoyl]piperidin-4-yl]-5-(2,4,6-trifluorophenyl)-1,2-oxazole-3-carboxamide?
The IUPAC name of N-[(3R,4R)-1-(cyclopropylmethyl)-3-[[(1R)-1-pyridin-2-ylethyl]carbamoyl]piperidin-4-yl]-5-(2,4,6-trifluorophenyl)-1,2-oxazole-3-carboxamide (CID 138676322) is N-[(3R,4R)-1-(cyclopropylmethyl)-3-[[(1R)-1-pyridin-2-ylethyl]carbamoyl]piperidin-4-yl]-5-(2,4,6-trifluorophenyl)-1,2-oxazole-3-carboxamide.
What is the SMILES notation for N-[(3R,4R)-1-(cyclopropylmethyl)-3-[[(1R)-1-pyridin-2-ylethyl]carbamoyl]piperidin-4-yl]-5-(2,4,6-trifluorophenyl)-1,2-oxazole-3-carboxamide?
The canonical SMILES for N-[(3R,4R)-1-(cyclopropylmethyl)-3-[[(1R)-1-pyridin-2-ylethyl]carbamoyl]piperidin-4-yl]-5-(2,4,6-trifluorophenyl)-1,2-oxazole-3-carboxamide is C[C@@H](NC(=O)[C@@H]1CN(CC2CC2)CC[C@H]1NC(=O)c1cc(-c2c(F)cc(F)cc2F)on1)c1ccccn1.
What is the InChIKey of N-[(3R,4R)-1-(cyclopropylmethyl)-3-[[(1R)-1-pyridin-2-ylethyl]carbamoyl]piperidin-4-yl]-5-(2,4,6-trifluorophenyl)-1,2-oxazole-3-carboxamide?
The InChIKey is YPURIRNHCNIZCS-YBOAYWMSSA-N. The full InChI is InChI=1S/C27H28F3N5O3/c1-15(21-4-2-3-8-31-21)32-26(36)18-14-35(13-16-5-6-16)9-7-22(18)33-27(37)23-12-24(38-34-23)25-19(29)10-17(28)11-20(25)30/h2-4,8,10-12,15-16,18,22H,5-7,9,13-14H2,1H3,(H,32,36)(H,33,37)/t15-,18-,22-/m1/s1.
What are the key properties of N-[(3R,4R)-1-(cyclopropylmethyl)-3-[[(1R)-1-pyridin-2-ylethyl]carbamoyl]piperidin-4-yl]-5-(2,4,6-trifluorophenyl)-1,2-oxazole-3-carboxamide?
N-[(3R,4R)-1-(cyclopropylmethyl)-3-[[(1R)-1-pyridin-2-ylethyl]carbamoyl]piperidin-4-yl]-5-(2,4,6-trifluorophenyl)-1,2-oxazole-3-carboxamide has a molecular weight of 527.55 g/mol, XLogP of 3.86, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4R)-1-(cyclopropylmethyl)-3-[[(1R)-1-pyridin-2-ylethyl]carbamoyl]piperidin-4-yl]-5-(2,4,6-trifluorophenyl)-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 138676322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).