N-[[1-[2-(4-chlorophenyl)-4-pyridinyl]cyclopropyl]methyl]-1-(3,4-difluorophenyl)methanamine

C22H19ClF2N2 — CID 155553741

IUPACN-[[1-[2-(4-chlorophenyl)-4-pyridinyl]cyclopropyl]methyl]-1-(3,4-difluorophenyl)methanamine
SMILESFc1ccc(CNCC2(c3ccnc(-c4ccc(Cl)cc4)c3)CC2)cc1F
InChIInChI=1S/C22H19ClF2N2/c23-18-4-2-16(3-5-18)21-12-17(7-10-27-21)22(8-9-22)14-26-13-15-1-6-19(24)20(25)11-15/h1-7,10-12,26H,8-9,13-14H2
InChIKeyISWTXISBCACGNQ-UHFFFAOYSA-N
MW384.86 g/mol
LogP5.50
Rot. Bonds6

About N-[[1-[2-(4-chlorophenyl)-4-pyridinyl]cyclopropyl]methyl]-1-(3,4-difluorophenyl)methanamine

N-[[1-[2-(4-chlorophenyl)-4-pyridinyl]cyclopropyl]methyl]-1-(3,4-difluorophenyl)methanamine (PubChem CID 155553741) has the molecular formula C22H19ClF2N2 and a molecular weight of 384.86 g/mol. Its IUPAC name is N-[[1-[2-(4-chlorophenyl)-4-pyridinyl]cyclopropyl]methyl]-1-(3,4-difluorophenyl)methanamine.

Molecular Properties

Compound NameN-[[1-[2-(4-chlorophenyl)-4-pyridinyl]cyclopropyl]methyl]-1-(3,4-difluorophenyl)methanamine
PubChem CID155553741
Molecular FormulaC22H19ClF2N2
Molecular Weight384.86 g/mol
Exact Mass384.12
IUPAC NameN-[[1-[2-(4-chlorophenyl)-4-pyridinyl]cyclopropyl]methyl]-1-(3,4-difluorophenyl)methanamine
SMILESFc1ccc(CNCC2(c3ccnc(-c4ccc(Cl)cc4)c3)CC2)cc1F
InChIInChI=1S/C22H19ClF2N2/c23-18-4-2-16(3-5-18)21-12-17(7-10-27-21)22(8-9-22)14-26-13-15-1-6-19(24)20(25)11-15/h1-7,10-12,26H,8-9,13-14H2
InChIKeyISWTXISBCACGNQ-UHFFFAOYSA-N
XLogP5.50
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.86
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[[1-[2-(4-chlorophenyl)-4-pyridinyl]cyclopropyl]methyl]-1-(3,4-difluorophenyl)methanamine?
The IUPAC name of N-[[1-[2-(4-chlorophenyl)-4-pyridinyl]cyclopropyl]methyl]-1-(3,4-difluorophenyl)methanamine (CID 155553741) is N-[[1-[2-(4-chlorophenyl)-4-pyridinyl]cyclopropyl]methyl]-1-(3,4-difluorophenyl)methanamine.
What is the SMILES notation for N-[[1-[2-(4-chlorophenyl)-4-pyridinyl]cyclopropyl]methyl]-1-(3,4-difluorophenyl)methanamine?
The canonical SMILES for N-[[1-[2-(4-chlorophenyl)-4-pyridinyl]cyclopropyl]methyl]-1-(3,4-difluorophenyl)methanamine is Fc1ccc(CNCC2(c3ccnc(-c4ccc(Cl)cc4)c3)CC2)cc1F.
What is the InChIKey of N-[[1-[2-(4-chlorophenyl)-4-pyridinyl]cyclopropyl]methyl]-1-(3,4-difluorophenyl)methanamine?
The InChIKey is ISWTXISBCACGNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClF2N2/c23-18-4-2-16(3-5-18)21-12-17(7-10-27-21)22(8-9-22)14-26-13-15-1-6-19(24)20(25)11-15/h1-7,10-12,26H,8-9,13-14H2.
What are the key properties of N-[[1-[2-(4-chlorophenyl)-4-pyridinyl]cyclopropyl]methyl]-1-(3,4-difluorophenyl)methanamine?
N-[[1-[2-(4-chlorophenyl)-4-pyridinyl]cyclopropyl]methyl]-1-(3,4-difluorophenyl)methanamine has a molecular weight of 384.86 g/mol, XLogP of 5.50, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[2-(4-chlorophenyl)-4-pyridinyl]cyclopropyl]methyl]-1-(3,4-difluorophenyl)methanamine is sourced from PubChem (CID 155553741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).