N-(4,5-dichloro-2,3-dihydro-1H-inden-1-yl)-4-(2,2-difluoroethyl)piperazine-1-carboxamide

C16H19Cl2F2N3O — CID 86947468

IUPACN-(4,5-dichloro-2,3-dihydro-1H-inden-1-yl)-4-(2,2-difluoroethyl)piperazine-1-carboxamide
SMILESO=C(NC1CCc2c1ccc(Cl)c2Cl)N1CCN(CC(F)F)CC1
InChIInChI=1S/C16H19Cl2F2N3O/c17-12-3-1-10-11(15(12)18)2-4-13(10)21-16(24)23-7-5-22(6-8-23)9-14(19)20/h1,3,13-14H,2,4-9H2,(H,21,24)
InChIKeyJNWBXYPYOJIECI-UHFFFAOYSA-N
MW378.25 g/mol
LogP3.57
Rot. Bonds3

About N-(4,5-dichloro-2,3-dihydro-1H-inden-1-yl)-4-(2,2-difluoroethyl)piperazine-1-carboxamide

N-(4,5-dichloro-2,3-dihydro-1H-inden-1-yl)-4-(2,2-difluoroethyl)piperazine-1-carboxamide (PubChem CID 86947468) has the molecular formula C16H19Cl2F2N3O and a molecular weight of 378.25 g/mol. Its IUPAC name is N-(4,5-dichloro-2,3-dihydro-1H-inden-1-yl)-4-(2,2-difluoroethyl)piperazine-1-carboxamide.

Molecular Properties

Compound NameN-(4,5-dichloro-2,3-dihydro-1H-inden-1-yl)-4-(2,2-difluoroethyl)piperazine-1-carboxamide
PubChem CID86947468
Molecular FormulaC16H19Cl2F2N3O
Molecular Weight378.25 g/mol
Exact Mass377.09
IUPAC NameN-(4,5-dichloro-2,3-dihydro-1H-inden-1-yl)-4-(2,2-difluoroethyl)piperazine-1-carboxamide
SMILESO=C(NC1CCc2c1ccc(Cl)c2Cl)N1CCN(CC(F)F)CC1
InChIInChI=1S/C16H19Cl2F2N3O/c17-12-3-1-10-11(15(12)18)2-4-13(10)21-16(24)23-7-5-22(6-8-23)9-14(19)20/h1,3,13-14H,2,4-9H2,(H,21,24)
InChIKeyJNWBXYPYOJIECI-UHFFFAOYSA-N
XLogP3.57
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.25
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-(4,5-dichloro-2,3-dihydro-1H-inden-1-yl)-4-(2,2-difluoroethyl)piperazine-1-carboxamide?
The IUPAC name of N-(4,5-dichloro-2,3-dihydro-1H-inden-1-yl)-4-(2,2-difluoroethyl)piperazine-1-carboxamide (CID 86947468) is N-(4,5-dichloro-2,3-dihydro-1H-inden-1-yl)-4-(2,2-difluoroethyl)piperazine-1-carboxamide.
What is the SMILES notation for N-(4,5-dichloro-2,3-dihydro-1H-inden-1-yl)-4-(2,2-difluoroethyl)piperazine-1-carboxamide?
The canonical SMILES for N-(4,5-dichloro-2,3-dihydro-1H-inden-1-yl)-4-(2,2-difluoroethyl)piperazine-1-carboxamide is O=C(NC1CCc2c1ccc(Cl)c2Cl)N1CCN(CC(F)F)CC1.
What is the InChIKey of N-(4,5-dichloro-2,3-dihydro-1H-inden-1-yl)-4-(2,2-difluoroethyl)piperazine-1-carboxamide?
The InChIKey is JNWBXYPYOJIECI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19Cl2F2N3O/c17-12-3-1-10-11(15(12)18)2-4-13(10)21-16(24)23-7-5-22(6-8-23)9-14(19)20/h1,3,13-14H,2,4-9H2,(H,21,24).
What are the key properties of N-(4,5-dichloro-2,3-dihydro-1H-inden-1-yl)-4-(2,2-difluoroethyl)piperazine-1-carboxamide?
N-(4,5-dichloro-2,3-dihydro-1H-inden-1-yl)-4-(2,2-difluoroethyl)piperazine-1-carboxamide has a molecular weight of 378.25 g/mol, XLogP of 3.57, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,5-dichloro-2,3-dihydro-1H-inden-1-yl)-4-(2,2-difluoroethyl)piperazine-1-carboxamide is sourced from PubChem (CID 86947468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).