2-(diaminomethyl)-3-(2-fluoro-5-methylhexyl)imino-N-[5-fluoro-4-[4-(morpholin-4-ylmethyl)piperidin-1-yl]piperidin-3-yl]butanamide

C27H51F2N7O2 — CID 155150578

IUPAC2-(diaminomethyl)-3-(2-fluoro-5-methylhexyl)imino-N-[5-fluoro-4-[4-(morpholin-4-ylmethyl)piperidin-1-yl]piperidin-3-yl]butanamide
SMILESC/C(=N\CC(F)CCC(C)C)C(C(=O)NC1CNCC(F)C1N1CCC(CN2CCOCC2)CC1)C(N)N
InChIInChI=1S/C27H51F2N7O2/c1-18(2)4-5-21(28)14-33-19(3)24(26(30)31)27(37)34-23-16-32-15-22(29)25(23)36-8-6-20(7-9-36)17-35-10-12-38-13-11-35/h18,20-26,32H,4-17,30-31H2,1-3H3,(H,34,37)/b33-19+
InChIKeyIZQZSFHAEQGRCE-HNSNBQBZSA-N
MW543.75 g/mol
LogP0.92
Rot. Bonds12

About 2-(diaminomethyl)-3-(2-fluoro-5-methylhexyl)imino-N-[5-fluoro-4-[4-(morpholin-4-ylmethyl)piperidin-1-yl]piperidin-3-yl]butanamide

2-(diaminomethyl)-3-(2-fluoro-5-methylhexyl)imino-N-[5-fluoro-4-[4-(morpholin-4-ylmethyl)piperidin-1-yl]piperidin-3-yl]butanamide (PubChem CID 155150578) has the molecular formula C27H51F2N7O2 and a molecular weight of 543.75 g/mol. Its IUPAC name is 2-(diaminomethyl)-3-(2-fluoro-5-methylhexyl)imino-N-[5-fluoro-4-[4-(morpholin-4-ylmethyl)piperidin-1-yl]piperidin-3-yl]butanamide.

Molecular Properties

Compound Name2-(diaminomethyl)-3-(2-fluoro-5-methylhexyl)imino-N-[5-fluoro-4-[4-(morpholin-4-ylmethyl)piperidin-1-yl]piperidin-3-yl]butanamide
PubChem CID155150578
Molecular FormulaC27H51F2N7O2
Molecular Weight543.75 g/mol
Exact Mass543.41
IUPAC Name2-(diaminomethyl)-3-(2-fluoro-5-methylhexyl)imino-N-[5-fluoro-4-[4-(morpholin-4-ylmethyl)piperidin-1-yl]piperidin-3-yl]butanamide
SMILESC/C(=N\CC(F)CCC(C)C)C(C(=O)NC1CNCC(F)C1N1CCC(CN2CCOCC2)CC1)C(N)N
InChIInChI=1S/C27H51F2N7O2/c1-18(2)4-5-21(28)14-33-19(3)24(26(30)31)27(37)34-23-16-32-15-22(29)25(23)36-8-6-20(7-9-36)17-35-10-12-38-13-11-35/h18,20-26,32H,4-17,30-31H2,1-3H3,(H,34,37)/b33-19+
InChIKeyIZQZSFHAEQGRCE-HNSNBQBZSA-N
XLogP0.92
TPSA121.24 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.75
LogP ≤ 50.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(diaminomethyl)-3-(2-fluoro-5-methylhexyl)imino-N-[5-fluoro-4-[4-(morpholin-4-ylmethyl)piperidin-1-yl]piperidin-3-yl]butanamide?
The IUPAC name of 2-(diaminomethyl)-3-(2-fluoro-5-methylhexyl)imino-N-[5-fluoro-4-[4-(morpholin-4-ylmethyl)piperidin-1-yl]piperidin-3-yl]butanamide (CID 155150578) is 2-(diaminomethyl)-3-(2-fluoro-5-methylhexyl)imino-N-[5-fluoro-4-[4-(morpholin-4-ylmethyl)piperidin-1-yl]piperidin-3-yl]butanamide.
What is the SMILES notation for 2-(diaminomethyl)-3-(2-fluoro-5-methylhexyl)imino-N-[5-fluoro-4-[4-(morpholin-4-ylmethyl)piperidin-1-yl]piperidin-3-yl]butanamide?
The canonical SMILES for 2-(diaminomethyl)-3-(2-fluoro-5-methylhexyl)imino-N-[5-fluoro-4-[4-(morpholin-4-ylmethyl)piperidin-1-yl]piperidin-3-yl]butanamide is C/C(=N\CC(F)CCC(C)C)C(C(=O)NC1CNCC(F)C1N1CCC(CN2CCOCC2)CC1)C(N)N.
What is the InChIKey of 2-(diaminomethyl)-3-(2-fluoro-5-methylhexyl)imino-N-[5-fluoro-4-[4-(morpholin-4-ylmethyl)piperidin-1-yl]piperidin-3-yl]butanamide?
The InChIKey is IZQZSFHAEQGRCE-HNSNBQBZSA-N. The full InChI is InChI=1S/C27H51F2N7O2/c1-18(2)4-5-21(28)14-33-19(3)24(26(30)31)27(37)34-23-16-32-15-22(29)25(23)36-8-6-20(7-9-36)17-35-10-12-38-13-11-35/h18,20-26,32H,4-17,30-31H2,1-3H3,(H,34,37)/b33-19+.
What are the key properties of 2-(diaminomethyl)-3-(2-fluoro-5-methylhexyl)imino-N-[5-fluoro-4-[4-(morpholin-4-ylmethyl)piperidin-1-yl]piperidin-3-yl]butanamide?
2-(diaminomethyl)-3-(2-fluoro-5-methylhexyl)imino-N-[5-fluoro-4-[4-(morpholin-4-ylmethyl)piperidin-1-yl]piperidin-3-yl]butanamide has a molecular weight of 543.75 g/mol, XLogP of 0.92, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(diaminomethyl)-3-(2-fluoro-5-methylhexyl)imino-N-[5-fluoro-4-[4-(morpholin-4-ylmethyl)piperidin-1-yl]piperidin-3-yl]butanamide is sourced from PubChem (CID 155150578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).