N-[6-[4-(N-cyano-C-pyrrolidin-1-ylcarbonimidoyl)piperazin-1-yl]-3-pyridinyl]-2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide

C31H34F3N9O2 — CID 46207663

IUPACN-[6-[4-(N-cyano-C-pyrrolidin-1-ylcarbonimidoyl)piperazin-1-yl]-3-pyridinyl]-2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide
SMILESN#C/N=C(\N1CCCC1)N1CCN(c2ccc(NC(=O)c3oc(N4CCC(c5ccccc5)CC4)nc3C(F)(F)F)cn2)CC1
InChIInChI=1S/C31H34F3N9O2/c32-31(33,34)27-26(45-30(39-27)43-14-10-23(11-15-43)22-6-2-1-3-7-22)28(44)38-24-8-9-25(36-20-24)40-16-18-42(19-17-40)29(37-21-35)41-12-4-5-13-41/h1-3,6-9,20,23H,4-5,10-19H2,(H,38,44)/b37-29+
InChIKeyMBOSBXDFNIDRLR-SMTCOIIISA-N
MW621.67 g/mol
LogP4.78
Rot. Bonds5

About N-[6-[4-(N-cyano-C-pyrrolidin-1-ylcarbonimidoyl)piperazin-1-yl]-3-pyridinyl]-2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide

N-[6-[4-(N-cyano-C-pyrrolidin-1-ylcarbonimidoyl)piperazin-1-yl]-3-pyridinyl]-2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide (PubChem CID 46207663) has the molecular formula C31H34F3N9O2 and a molecular weight of 621.67 g/mol. Its IUPAC name is N-[6-[4-(N-cyano-C-pyrrolidin-1-ylcarbonimidoyl)piperazin-1-yl]-3-pyridinyl]-2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide.

Molecular Properties

Compound NameN-[6-[4-(N-cyano-C-pyrrolidin-1-ylcarbonimidoyl)piperazin-1-yl]-3-pyridinyl]-2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide
PubChem CID46207663
Molecular FormulaC31H34F3N9O2
Molecular Weight621.67 g/mol
Exact Mass621.28
IUPAC NameN-[6-[4-(N-cyano-C-pyrrolidin-1-ylcarbonimidoyl)piperazin-1-yl]-3-pyridinyl]-2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide
SMILESN#C/N=C(\N1CCCC1)N1CCN(c2ccc(NC(=O)c3oc(N4CCC(c5ccccc5)CC4)nc3C(F)(F)F)cn2)CC1
InChIInChI=1S/C31H34F3N9O2/c32-31(33,34)27-26(45-30(39-27)43-14-10-23(11-15-43)22-6-2-1-3-7-22)28(44)38-24-8-9-25(36-20-24)40-16-18-42(19-17-40)29(37-21-35)41-12-4-5-13-41/h1-3,6-9,20,23H,4-5,10-19H2,(H,38,44)/b37-29+
InChIKeyMBOSBXDFNIDRLR-SMTCOIIISA-N
XLogP4.78
TPSA117.13 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500621.67
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[6-[4-(N-cyano-C-pyrrolidin-1-ylcarbonimidoyl)piperazin-1-yl]-3-pyridinyl]-2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide?
The IUPAC name of N-[6-[4-(N-cyano-C-pyrrolidin-1-ylcarbonimidoyl)piperazin-1-yl]-3-pyridinyl]-2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide (CID 46207663) is N-[6-[4-(N-cyano-C-pyrrolidin-1-ylcarbonimidoyl)piperazin-1-yl]-3-pyridinyl]-2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide.
What is the SMILES notation for N-[6-[4-(N-cyano-C-pyrrolidin-1-ylcarbonimidoyl)piperazin-1-yl]-3-pyridinyl]-2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide?
The canonical SMILES for N-[6-[4-(N-cyano-C-pyrrolidin-1-ylcarbonimidoyl)piperazin-1-yl]-3-pyridinyl]-2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide is N#C/N=C(\N1CCCC1)N1CCN(c2ccc(NC(=O)c3oc(N4CCC(c5ccccc5)CC4)nc3C(F)(F)F)cn2)CC1.
What is the InChIKey of N-[6-[4-(N-cyano-C-pyrrolidin-1-ylcarbonimidoyl)piperazin-1-yl]-3-pyridinyl]-2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide?
The InChIKey is MBOSBXDFNIDRLR-SMTCOIIISA-N. The full InChI is InChI=1S/C31H34F3N9O2/c32-31(33,34)27-26(45-30(39-27)43-14-10-23(11-15-43)22-6-2-1-3-7-22)28(44)38-24-8-9-25(36-20-24)40-16-18-42(19-17-40)29(37-21-35)41-12-4-5-13-41/h1-3,6-9,20,23H,4-5,10-19H2,(H,38,44)/b37-29+.
What are the key properties of N-[6-[4-(N-cyano-C-pyrrolidin-1-ylcarbonimidoyl)piperazin-1-yl]-3-pyridinyl]-2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide?
N-[6-[4-(N-cyano-C-pyrrolidin-1-ylcarbonimidoyl)piperazin-1-yl]-3-pyridinyl]-2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide has a molecular weight of 621.67 g/mol, XLogP of 4.78, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[4-(N-cyano-C-pyrrolidin-1-ylcarbonimidoyl)piperazin-1-yl]-3-pyridinyl]-2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide is sourced from PubChem (CID 46207663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).