N-[6-[4-[(2-fluorophenyl)carbamoyl]piperazin-1-yl]-3-pyridinyl]-2-[3-(3-fluorophenyl)pyrrolidin-1-yl]-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide

C31H28F5N7O3 — CID 46212579

IUPACN-[6-[4-[(2-fluorophenyl)carbamoyl]piperazin-1-yl]-3-pyridinyl]-2-[3-(3-fluorophenyl)pyrrolidin-1-yl]-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide
SMILESO=C(Nc1ccc(N2CCN(C(=O)Nc3ccccc3F)CC2)nc1)c1oc(N2CCC(c3cccc(F)c3)C2)nc1C(F)(F)F
InChIInChI=1S/C31H28F5N7O3/c32-21-5-3-4-19(16-21)20-10-11-43(18-20)30-40-27(31(34,35)36)26(46-30)28(44)38-22-8-9-25(37-17-22)41-12-14-42(15-13-41)29(45)39-24-7-2-1-6-23(24)33/h1-9,16-17,20H,10-15,18H2,(H,38,44)(H,39,45)
InChIKeyPEBOZESRZIURIW-UHFFFAOYSA-N
MW641.60 g/mol
LogP5.97
Rot. Bonds6

About N-[6-[4-[(2-fluorophenyl)carbamoyl]piperazin-1-yl]-3-pyridinyl]-2-[3-(3-fluorophenyl)pyrrolidin-1-yl]-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide

N-[6-[4-[(2-fluorophenyl)carbamoyl]piperazin-1-yl]-3-pyridinyl]-2-[3-(3-fluorophenyl)pyrrolidin-1-yl]-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide (PubChem CID 46212579) has the molecular formula C31H28F5N7O3 and a molecular weight of 641.60 g/mol. Its IUPAC name is N-[6-[4-[(2-fluorophenyl)carbamoyl]piperazin-1-yl]-3-pyridinyl]-2-[3-(3-fluorophenyl)pyrrolidin-1-yl]-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide.

Molecular Properties

Compound NameN-[6-[4-[(2-fluorophenyl)carbamoyl]piperazin-1-yl]-3-pyridinyl]-2-[3-(3-fluorophenyl)pyrrolidin-1-yl]-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide
PubChem CID46212579
Molecular FormulaC31H28F5N7O3
Molecular Weight641.60 g/mol
Exact Mass641.22
IUPAC NameN-[6-[4-[(2-fluorophenyl)carbamoyl]piperazin-1-yl]-3-pyridinyl]-2-[3-(3-fluorophenyl)pyrrolidin-1-yl]-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide
SMILESO=C(Nc1ccc(N2CCN(C(=O)Nc3ccccc3F)CC2)nc1)c1oc(N2CCC(c3cccc(F)c3)C2)nc1C(F)(F)F
InChIInChI=1S/C31H28F5N7O3/c32-21-5-3-4-19(16-21)20-10-11-43(18-20)30-40-27(31(34,35)36)26(46-30)28(44)38-22-8-9-25(37-17-22)41-12-14-42(15-13-41)29(45)39-24-7-2-1-6-23(24)33/h1-9,16-17,20H,10-15,18H2,(H,38,44)(H,39,45)
InChIKeyPEBOZESRZIURIW-UHFFFAOYSA-N
XLogP5.97
TPSA106.84 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.60
LogP ≤ 55.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[6-[4-[(2-fluorophenyl)carbamoyl]piperazin-1-yl]-3-pyridinyl]-2-[3-(3-fluorophenyl)pyrrolidin-1-yl]-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide?
The IUPAC name of N-[6-[4-[(2-fluorophenyl)carbamoyl]piperazin-1-yl]-3-pyridinyl]-2-[3-(3-fluorophenyl)pyrrolidin-1-yl]-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide (CID 46212579) is N-[6-[4-[(2-fluorophenyl)carbamoyl]piperazin-1-yl]-3-pyridinyl]-2-[3-(3-fluorophenyl)pyrrolidin-1-yl]-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide.
What is the SMILES notation for N-[6-[4-[(2-fluorophenyl)carbamoyl]piperazin-1-yl]-3-pyridinyl]-2-[3-(3-fluorophenyl)pyrrolidin-1-yl]-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide?
The canonical SMILES for N-[6-[4-[(2-fluorophenyl)carbamoyl]piperazin-1-yl]-3-pyridinyl]-2-[3-(3-fluorophenyl)pyrrolidin-1-yl]-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide is O=C(Nc1ccc(N2CCN(C(=O)Nc3ccccc3F)CC2)nc1)c1oc(N2CCC(c3cccc(F)c3)C2)nc1C(F)(F)F.
What is the InChIKey of N-[6-[4-[(2-fluorophenyl)carbamoyl]piperazin-1-yl]-3-pyridinyl]-2-[3-(3-fluorophenyl)pyrrolidin-1-yl]-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide?
The InChIKey is PEBOZESRZIURIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28F5N7O3/c32-21-5-3-4-19(16-21)20-10-11-43(18-20)30-40-27(31(34,35)36)26(46-30)28(44)38-22-8-9-25(37-17-22)41-12-14-42(15-13-41)29(45)39-24-7-2-1-6-23(24)33/h1-9,16-17,20H,10-15,18H2,(H,38,44)(H,39,45).
What are the key properties of N-[6-[4-[(2-fluorophenyl)carbamoyl]piperazin-1-yl]-3-pyridinyl]-2-[3-(3-fluorophenyl)pyrrolidin-1-yl]-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide?
N-[6-[4-[(2-fluorophenyl)carbamoyl]piperazin-1-yl]-3-pyridinyl]-2-[3-(3-fluorophenyl)pyrrolidin-1-yl]-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide has a molecular weight of 641.60 g/mol, XLogP of 5.97, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[4-[(2-fluorophenyl)carbamoyl]piperazin-1-yl]-3-pyridinyl]-2-[3-(3-fluorophenyl)pyrrolidin-1-yl]-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide is sourced from PubChem (CID 46212579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).