3-fluoro-N-[[1-(2-methylpropyl)cyclopropyl]methyl]-3-[[4-(4-propan-2-ylpiperazin-1-yl)piperidin-1-yl]methyl]pentan-1-amine

C26H51FN4 — CID 171748529

IUPAC3-fluoro-N-[[1-(2-methylpropyl)cyclopropyl]methyl]-3-[[4-(4-propan-2-ylpiperazin-1-yl)piperidin-1-yl]methyl]pentan-1-amine
SMILESCCC(F)(CCNCC1(CC(C)C)CC1)CN1CCC(N2CCN(C(C)C)CC2)CC1
InChIInChI=1S/C26H51FN4/c1-6-26(27,11-12-28-20-25(9-10-25)19-22(2)3)21-29-13-7-24(8-14-29)31-17-15-30(16-18-31)23(4)5/h22-24,28H,6-21H2,1-5H3
InChIKeySNVWGWUSSRGDPN-UHFFFAOYSA-N
MW438.72 g/mol
LogP4.40
Rot. Bonds12

About 3-fluoro-N-[[1-(2-methylpropyl)cyclopropyl]methyl]-3-[[4-(4-propan-2-ylpiperazin-1-yl)piperidin-1-yl]methyl]pentan-1-amine

3-fluoro-N-[[1-(2-methylpropyl)cyclopropyl]methyl]-3-[[4-(4-propan-2-ylpiperazin-1-yl)piperidin-1-yl]methyl]pentan-1-amine (PubChem CID 171748529) has the molecular formula C26H51FN4 and a molecular weight of 438.72 g/mol. Its IUPAC name is 3-fluoro-N-[[1-(2-methylpropyl)cyclopropyl]methyl]-3-[[4-(4-propan-2-ylpiperazin-1-yl)piperidin-1-yl]methyl]pentan-1-amine.

Molecular Properties

Compound Name3-fluoro-N-[[1-(2-methylpropyl)cyclopropyl]methyl]-3-[[4-(4-propan-2-ylpiperazin-1-yl)piperidin-1-yl]methyl]pentan-1-amine
PubChem CID171748529
Molecular FormulaC26H51FN4
Molecular Weight438.72 g/mol
Exact Mass438.41
IUPAC Name3-fluoro-N-[[1-(2-methylpropyl)cyclopropyl]methyl]-3-[[4-(4-propan-2-ylpiperazin-1-yl)piperidin-1-yl]methyl]pentan-1-amine
SMILESCCC(F)(CCNCC1(CC(C)C)CC1)CN1CCC(N2CCN(C(C)C)CC2)CC1
InChIInChI=1S/C26H51FN4/c1-6-26(27,11-12-28-20-25(9-10-25)19-22(2)3)21-29-13-7-24(8-14-29)31-17-15-30(16-18-31)23(4)5/h22-24,28H,6-21H2,1-5H3
InChIKeySNVWGWUSSRGDPN-UHFFFAOYSA-N
XLogP4.40
TPSA21.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.72
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-methyl-N-[[1-(2-methylpropyl)cyclopropyl]methyl]-3-[(4-propan-2-ylpiperazin-1-yl)methyl]pentan-1-amine
CID 171748473
1-[1-(2,2-difluoro-3-methylbutyl)piperidin-4-yl]-4-propan-2-ylpiperazine
CID 170586111
1-[1-[[1-[[1-(2-methylpropyl)cyclopropyl]methyl]azetidin-3-yl]methyl]piperidin-4-yl]-4-propan-2-ylpiperazine
CID 171748359
6-[[1-(2-methylpropyl)cyclopropyl]methyl]-2-(1-propan-2-ylpiperidin-4-yl)-2,6-diazaspiro[3.3]heptane
CID 171748237
1-cyclopropyl-4-propan-2-ylpiperazine
CID 59855791
1-[1-(3-methylpentyl)piperidin-4-yl]-4-propan-2-ylpiperazine
CID 177178708
1-[[1-[1-[[1-(2-methylpropyl)cyclopropyl]methyl]azetidin-3-yl]piperidin-4-yl]methyl]-4-propan-2-ylpiperazine
CID 171748431
1-cyclopropyl-4-propan-2-ylpiperazine;ethane
CID 169164545
1-methyl-4-[1-[2-methyl-1-(4-propan-2-ylpiperazin-1-yl)propan-2-yl]piperidin-4-yl]piperazine
CID 129212775
7-propan-2-yl-2-[[4-(1-propan-2-ylpiperidin-4-yl)piperazin-1-yl]methyl]-2,7-diazaspiro[3.5]nonane
CID 176568917
4-(azetidin-1-yl)-1-propan-2-ylpiperidine
CID 21054794
2-[4-(4-propan-2-ylpiperazin-1-yl)cyclohexyl]ethanol
CID 156683774

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[[1-(2-methylpropyl)cyclopropyl]methyl]-3-[[4-(4-propan-2-ylpiperazin-1-yl)piperidin-1-yl]methyl]pentan-1-amine?
The IUPAC name of 3-fluoro-N-[[1-(2-methylpropyl)cyclopropyl]methyl]-3-[[4-(4-propan-2-ylpiperazin-1-yl)piperidin-1-yl]methyl]pentan-1-amine (CID 171748529) is 3-fluoro-N-[[1-(2-methylpropyl)cyclopropyl]methyl]-3-[[4-(4-propan-2-ylpiperazin-1-yl)piperidin-1-yl]methyl]pentan-1-amine.
What is the SMILES notation for 3-fluoro-N-[[1-(2-methylpropyl)cyclopropyl]methyl]-3-[[4-(4-propan-2-ylpiperazin-1-yl)piperidin-1-yl]methyl]pentan-1-amine?
The canonical SMILES for 3-fluoro-N-[[1-(2-methylpropyl)cyclopropyl]methyl]-3-[[4-(4-propan-2-ylpiperazin-1-yl)piperidin-1-yl]methyl]pentan-1-amine is CCC(F)(CCNCC1(CC(C)C)CC1)CN1CCC(N2CCN(C(C)C)CC2)CC1.
What is the InChIKey of 3-fluoro-N-[[1-(2-methylpropyl)cyclopropyl]methyl]-3-[[4-(4-propan-2-ylpiperazin-1-yl)piperidin-1-yl]methyl]pentan-1-amine?
The InChIKey is SNVWGWUSSRGDPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H51FN4/c1-6-26(27,11-12-28-20-25(9-10-25)19-22(2)3)21-29-13-7-24(8-14-29)31-17-15-30(16-18-31)23(4)5/h22-24,28H,6-21H2,1-5H3.
What are the key properties of 3-fluoro-N-[[1-(2-methylpropyl)cyclopropyl]methyl]-3-[[4-(4-propan-2-ylpiperazin-1-yl)piperidin-1-yl]methyl]pentan-1-amine?
3-fluoro-N-[[1-(2-methylpropyl)cyclopropyl]methyl]-3-[[4-(4-propan-2-ylpiperazin-1-yl)piperidin-1-yl]methyl]pentan-1-amine has a molecular weight of 438.72 g/mol, XLogP of 4.40, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[[1-(2-methylpropyl)cyclopropyl]methyl]-3-[[4-(4-propan-2-ylpiperazin-1-yl)piperidin-1-yl]methyl]pentan-1-amine is sourced from PubChem (CID 171748529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).