N"-[5-[2-(3-chloro-4-fluorocyclohex-3-en-1-yl)piperidin-3-yl]-2,5-dihydro-1H-pyrrol-2-yl]methanetriamine

C16H27ClFN5 — CID 123560066

IUPACN"-[5-[2-(3-chloro-4-fluorocyclohex-3-en-1-yl)piperidin-3-yl]-2,5-dihydro-1H-pyrrol-2-yl]methanetriamine
SMILESNC(N)NC1C=CC(C2CCCNC2C2CCC(F)=C(Cl)C2)N1
InChIInChI=1S/C16H27ClFN5/c17-11-8-9(3-4-12(11)18)15-10(2-1-7-21-15)13-5-6-14(22-13)23-16(19)20/h5-6,9-10,13-16,21-23H,1-4,7-8,19-20H2
InChIKeyIAWXJEONDVCUKO-UHFFFAOYSA-N
MW343.88 g/mol
LogP1.22
Rot. Bonds4

About N"-[5-[2-(3-chloro-4-fluorocyclohex-3-en-1-yl)piperidin-3-yl]-2,5-dihydro-1H-pyrrol-2-yl]methanetriamine

N"-[5-[2-(3-chloro-4-fluorocyclohex-3-en-1-yl)piperidin-3-yl]-2,5-dihydro-1H-pyrrol-2-yl]methanetriamine (PubChem CID 123560066) has the molecular formula C16H27ClFN5 and a molecular weight of 343.88 g/mol. Its IUPAC name is N"-[5-[2-(3-chloro-4-fluorocyclohex-3-en-1-yl)piperidin-3-yl]-2,5-dihydro-1H-pyrrol-2-yl]methanetriamine.

Molecular Properties

Compound NameN"-[5-[2-(3-chloro-4-fluorocyclohex-3-en-1-yl)piperidin-3-yl]-2,5-dihydro-1H-pyrrol-2-yl]methanetriamine
PubChem CID123560066
Molecular FormulaC16H27ClFN5
Molecular Weight343.88 g/mol
Exact Mass343.19
IUPAC NameN"-[5-[2-(3-chloro-4-fluorocyclohex-3-en-1-yl)piperidin-3-yl]-2,5-dihydro-1H-pyrrol-2-yl]methanetriamine
SMILESNC(N)NC1C=CC(C2CCCNC2C2CCC(F)=C(Cl)C2)N1
InChIInChI=1S/C16H27ClFN5/c17-11-8-9(3-4-12(11)18)15-10(2-1-7-21-15)13-5-6-14(22-13)23-16(19)20/h5-6,9-10,13-16,21-23H,1-4,7-8,19-20H2
InChIKeyIAWXJEONDVCUKO-UHFFFAOYSA-N
XLogP1.22
TPSA88.13 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.88
LogP ≤ 51.22
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N"-[5-[2-(3-chloro-4-fluorocyclohex-3-en-1-yl)piperidin-3-yl]-2,5-dihydro-1H-pyrrol-2-yl]methanetriamine?
The IUPAC name of N"-[5-[2-(3-chloro-4-fluorocyclohex-3-en-1-yl)piperidin-3-yl]-2,5-dihydro-1H-pyrrol-2-yl]methanetriamine (CID 123560066) is N"-[5-[2-(3-chloro-4-fluorocyclohex-3-en-1-yl)piperidin-3-yl]-2,5-dihydro-1H-pyrrol-2-yl]methanetriamine.
What is the SMILES notation for N"-[5-[2-(3-chloro-4-fluorocyclohex-3-en-1-yl)piperidin-3-yl]-2,5-dihydro-1H-pyrrol-2-yl]methanetriamine?
The canonical SMILES for N"-[5-[2-(3-chloro-4-fluorocyclohex-3-en-1-yl)piperidin-3-yl]-2,5-dihydro-1H-pyrrol-2-yl]methanetriamine is NC(N)NC1C=CC(C2CCCNC2C2CCC(F)=C(Cl)C2)N1.
What is the InChIKey of N"-[5-[2-(3-chloro-4-fluorocyclohex-3-en-1-yl)piperidin-3-yl]-2,5-dihydro-1H-pyrrol-2-yl]methanetriamine?
The InChIKey is IAWXJEONDVCUKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27ClFN5/c17-11-8-9(3-4-12(11)18)15-10(2-1-7-21-15)13-5-6-14(22-13)23-16(19)20/h5-6,9-10,13-16,21-23H,1-4,7-8,19-20H2.
What are the key properties of N"-[5-[2-(3-chloro-4-fluorocyclohex-3-en-1-yl)piperidin-3-yl]-2,5-dihydro-1H-pyrrol-2-yl]methanetriamine?
N"-[5-[2-(3-chloro-4-fluorocyclohex-3-en-1-yl)piperidin-3-yl]-2,5-dihydro-1H-pyrrol-2-yl]methanetriamine has a molecular weight of 343.88 g/mol, XLogP of 1.22, 4 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N"-[5-[2-(3-chloro-4-fluorocyclohex-3-en-1-yl)piperidin-3-yl]-2,5-dihydro-1H-pyrrol-2-yl]methanetriamine is sourced from PubChem (CID 123560066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).