trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[4-(4-fluorophenyl)piperazine-1-carbonyl]cyclohexane-1-carboxamide

C22H27FN4O2 — CID 70278898

IUPACtrans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[4-(4-fluorophenyl)piperazine-1-carbonyl]cyclohexane-1-carboxamide
SMILESN#CC1(NC(=O)[C@@H]2CCCC[C@H]2C(=O)N2CCN(c3ccc(F)cc3)CC2)CC1
InChIInChI=1S/C22H27FN4O2/c23-16-5-7-17(8-6-16)26-11-13-27(14-12-26)21(29)19-4-2-1-3-18(19)20(28)25-22(15-24)9-10-22/h5-8,18-19H,1-4,9-14H2,(H,25,28)/t18-,19-/m1/s1
InChIKeyGHDIYQHGVKVLJX-RTBURBONSA-N
MW398.48 g/mol
LogP2.45
Rot. Bonds4

About trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[4-(4-fluorophenyl)piperazine-1-carbonyl]cyclohexane-1-carboxamide

trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[4-(4-fluorophenyl)piperazine-1-carbonyl]cyclohexane-1-carboxamide (PubChem CID 70278898) has the molecular formula C22H27FN4O2 and a molecular weight of 398.48 g/mol. Its IUPAC name is trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[4-(4-fluorophenyl)piperazine-1-carbonyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[4-(4-fluorophenyl)piperazine-1-carbonyl]cyclohexane-1-carboxamide
PubChem CID70278898
Molecular FormulaC22H27FN4O2
Molecular Weight398.48 g/mol
Exact Mass398.21
IUPAC Nametrans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[4-(4-fluorophenyl)piperazine-1-carbonyl]cyclohexane-1-carboxamide
SMILESN#CC1(NC(=O)[C@@H]2CCCC[C@H]2C(=O)N2CCN(c3ccc(F)cc3)CC2)CC1
InChIInChI=1S/C22H27FN4O2/c23-16-5-7-17(8-6-16)26-11-13-27(14-12-26)21(29)19-4-2-1-3-18(19)20(28)25-22(15-24)9-10-22/h5-8,18-19H,1-4,9-14H2,(H,25,28)/t18-,19-/m1/s1
InChIKeyGHDIYQHGVKVLJX-RTBURBONSA-N
XLogP2.45
TPSA76.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.48
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[4-(4-fluorophenyl)piperazine-1-carbonyl]cyclohexane-1-carboxamide?
The IUPAC name of trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[4-(4-fluorophenyl)piperazine-1-carbonyl]cyclohexane-1-carboxamide (CID 70278898) is trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[4-(4-fluorophenyl)piperazine-1-carbonyl]cyclohexane-1-carboxamide.
What is the SMILES notation for trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[4-(4-fluorophenyl)piperazine-1-carbonyl]cyclohexane-1-carboxamide?
The canonical SMILES for trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[4-(4-fluorophenyl)piperazine-1-carbonyl]cyclohexane-1-carboxamide is N#CC1(NC(=O)[C@@H]2CCCC[C@H]2C(=O)N2CCN(c3ccc(F)cc3)CC2)CC1.
What is the InChIKey of trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[4-(4-fluorophenyl)piperazine-1-carbonyl]cyclohexane-1-carboxamide?
The InChIKey is GHDIYQHGVKVLJX-RTBURBONSA-N. The full InChI is InChI=1S/C22H27FN4O2/c23-16-5-7-17(8-6-16)26-11-13-27(14-12-26)21(29)19-4-2-1-3-18(19)20(28)25-22(15-24)9-10-22/h5-8,18-19H,1-4,9-14H2,(H,25,28)/t18-,19-/m1/s1.
What are the key properties of trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[4-(4-fluorophenyl)piperazine-1-carbonyl]cyclohexane-1-carboxamide?
trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[4-(4-fluorophenyl)piperazine-1-carbonyl]cyclohexane-1-carboxamide has a molecular weight of 398.48 g/mol, XLogP of 2.45, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[4-(4-fluorophenyl)piperazine-1-carbonyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 70278898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).