1-(4,4-difluorocyclohexyl)-N-[(5-piperazin-1-yl-2,3,4,7-tetrahydro-1H-cyclohepta[c]pyridin-3-yl)methyl]methanamine

C22H34F2N4 — CID 142416870

IUPAC1-(4,4-difluorocyclohexyl)-N-[(5-piperazin-1-yl-2,3,4,7-tetrahydro-1H-cyclohepta[c]pyridin-3-yl)methyl]methanamine
SMILESFC1(F)CCC(CNCC2CC3=C(C=CCC=C3N3CCNCC3)CN2)CC1
InChIInChI=1S/C22H34F2N4/c23-22(24)7-5-17(6-8-22)14-26-16-19-13-20-18(15-27-19)3-1-2-4-21(20)28-11-9-25-10-12-28/h1,3-4,17,19,25-27H,2,5-16H2
InChIKeyMQMDRVRGEQNVQN-UHFFFAOYSA-N
MW392.54 g/mol
LogP2.81
Rot. Bonds5

About 1-(4,4-difluorocyclohexyl)-N-[(5-piperazin-1-yl-2,3,4,7-tetrahydro-1H-cyclohepta[c]pyridin-3-yl)methyl]methanamine

1-(4,4-difluorocyclohexyl)-N-[(5-piperazin-1-yl-2,3,4,7-tetrahydro-1H-cyclohepta[c]pyridin-3-yl)methyl]methanamine (PubChem CID 142416870) has the molecular formula C22H34F2N4 and a molecular weight of 392.54 g/mol. Its IUPAC name is 1-(4,4-difluorocyclohexyl)-N-[(5-piperazin-1-yl-2,3,4,7-tetrahydro-1H-cyclohepta[c]pyridin-3-yl)methyl]methanamine.

Molecular Properties

Compound Name1-(4,4-difluorocyclohexyl)-N-[(5-piperazin-1-yl-2,3,4,7-tetrahydro-1H-cyclohepta[c]pyridin-3-yl)methyl]methanamine
PubChem CID142416870
Molecular FormulaC22H34F2N4
Molecular Weight392.54 g/mol
Exact Mass392.28
IUPAC Name1-(4,4-difluorocyclohexyl)-N-[(5-piperazin-1-yl-2,3,4,7-tetrahydro-1H-cyclohepta[c]pyridin-3-yl)methyl]methanamine
SMILESFC1(F)CCC(CNCC2CC3=C(C=CCC=C3N3CCNCC3)CN2)CC1
InChIInChI=1S/C22H34F2N4/c23-22(24)7-5-17(6-8-22)14-26-16-19-13-20-18(15-27-19)3-1-2-4-21(20)28-11-9-25-10-12-28/h1,3-4,17,19,25-27H,2,5-16H2
InChIKeyMQMDRVRGEQNVQN-UHFFFAOYSA-N
XLogP2.81
TPSA39.33 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.54
LogP ≤ 52.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4,4-difluorocyclohexyl)-N-[(5-piperazin-1-yl-2,3,4,7-tetrahydro-1H-cyclohepta[c]pyridin-3-yl)methyl]methanamine?
The IUPAC name of 1-(4,4-difluorocyclohexyl)-N-[(5-piperazin-1-yl-2,3,4,7-tetrahydro-1H-cyclohepta[c]pyridin-3-yl)methyl]methanamine (CID 142416870) is 1-(4,4-difluorocyclohexyl)-N-[(5-piperazin-1-yl-2,3,4,7-tetrahydro-1H-cyclohepta[c]pyridin-3-yl)methyl]methanamine.
What is the SMILES notation for 1-(4,4-difluorocyclohexyl)-N-[(5-piperazin-1-yl-2,3,4,7-tetrahydro-1H-cyclohepta[c]pyridin-3-yl)methyl]methanamine?
The canonical SMILES for 1-(4,4-difluorocyclohexyl)-N-[(5-piperazin-1-yl-2,3,4,7-tetrahydro-1H-cyclohepta[c]pyridin-3-yl)methyl]methanamine is FC1(F)CCC(CNCC2CC3=C(C=CCC=C3N3CCNCC3)CN2)CC1.
What is the InChIKey of 1-(4,4-difluorocyclohexyl)-N-[(5-piperazin-1-yl-2,3,4,7-tetrahydro-1H-cyclohepta[c]pyridin-3-yl)methyl]methanamine?
The InChIKey is MQMDRVRGEQNVQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34F2N4/c23-22(24)7-5-17(6-8-22)14-26-16-19-13-20-18(15-27-19)3-1-2-4-21(20)28-11-9-25-10-12-28/h1,3-4,17,19,25-27H,2,5-16H2.
What are the key properties of 1-(4,4-difluorocyclohexyl)-N-[(5-piperazin-1-yl-2,3,4,7-tetrahydro-1H-cyclohepta[c]pyridin-3-yl)methyl]methanamine?
1-(4,4-difluorocyclohexyl)-N-[(5-piperazin-1-yl-2,3,4,7-tetrahydro-1H-cyclohepta[c]pyridin-3-yl)methyl]methanamine has a molecular weight of 392.54 g/mol, XLogP of 2.81, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,4-difluorocyclohexyl)-N-[(5-piperazin-1-yl-2,3,4,7-tetrahydro-1H-cyclohepta[c]pyridin-3-yl)methyl]methanamine is sourced from PubChem (CID 142416870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).