1-[1-[2-fluoro-4-[5-[2-[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]ethyl]-2-pyridinyl]phenyl]ethenyl]pyrrolidin-3-amine

C30H38F4N4 — CID 138672726

IUPAC1-[1-[2-fluoro-4-[5-[2-[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]ethyl]-2-pyridinyl]phenyl]ethenyl]pyrrolidin-3-amine
SMILESC=C(c1ccc(-c2ccc(CCC3CCN(CC4(C(F)(F)F)CCC4)CC3)cn2)cc1F)N1CCC(N)C1
InChIInChI=1S/C30H38F4N4/c1-21(38-16-11-25(35)19-38)26-7-6-24(17-27(26)31)28-8-5-23(18-36-28)4-3-22-9-14-37(15-10-22)20-29(12-2-13-29)30(32,33)34/h5-8,17-18,22,25H,1-4,9-16,19-20,35H2
InChIKeyXNYVEZWBXAQUIY-UHFFFAOYSA-N
MW530.65 g/mol
LogP6.27
Rot. Bonds8

About 1-[1-[2-fluoro-4-[5-[2-[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]ethyl]-2-pyridinyl]phenyl]ethenyl]pyrrolidin-3-amine

1-[1-[2-fluoro-4-[5-[2-[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]ethyl]-2-pyridinyl]phenyl]ethenyl]pyrrolidin-3-amine (PubChem CID 138672726) has the molecular formula C30H38F4N4 and a molecular weight of 530.65 g/mol. Its IUPAC name is 1-[1-[2-fluoro-4-[5-[2-[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]ethyl]-2-pyridinyl]phenyl]ethenyl]pyrrolidin-3-amine.

Molecular Properties

Compound Name1-[1-[2-fluoro-4-[5-[2-[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]ethyl]-2-pyridinyl]phenyl]ethenyl]pyrrolidin-3-amine
PubChem CID138672726
Molecular FormulaC30H38F4N4
Molecular Weight530.65 g/mol
Exact Mass530.30
IUPAC Name1-[1-[2-fluoro-4-[5-[2-[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]ethyl]-2-pyridinyl]phenyl]ethenyl]pyrrolidin-3-amine
SMILESC=C(c1ccc(-c2ccc(CCC3CCN(CC4(C(F)(F)F)CCC4)CC3)cn2)cc1F)N1CCC(N)C1
InChIInChI=1S/C30H38F4N4/c1-21(38-16-11-25(35)19-38)26-7-6-24(17-27(26)31)28-8-5-23(18-36-28)4-3-22-9-14-37(15-10-22)20-29(12-2-13-29)30(32,33)34/h5-8,17-18,22,25H,1-4,9-16,19-20,35H2
InChIKeyXNYVEZWBXAQUIY-UHFFFAOYSA-N
XLogP6.27
TPSA45.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.65
LogP ≤ 56.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[2-fluoro-4-[5-[2-[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]ethyl]-2-pyridinyl]phenyl]ethenyl]pyrrolidin-3-amine?
The IUPAC name of 1-[1-[2-fluoro-4-[5-[2-[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]ethyl]-2-pyridinyl]phenyl]ethenyl]pyrrolidin-3-amine (CID 138672726) is 1-[1-[2-fluoro-4-[5-[2-[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]ethyl]-2-pyridinyl]phenyl]ethenyl]pyrrolidin-3-amine.
What is the SMILES notation for 1-[1-[2-fluoro-4-[5-[2-[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]ethyl]-2-pyridinyl]phenyl]ethenyl]pyrrolidin-3-amine?
The canonical SMILES for 1-[1-[2-fluoro-4-[5-[2-[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]ethyl]-2-pyridinyl]phenyl]ethenyl]pyrrolidin-3-amine is C=C(c1ccc(-c2ccc(CCC3CCN(CC4(C(F)(F)F)CCC4)CC3)cn2)cc1F)N1CCC(N)C1.
What is the InChIKey of 1-[1-[2-fluoro-4-[5-[2-[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]ethyl]-2-pyridinyl]phenyl]ethenyl]pyrrolidin-3-amine?
The InChIKey is XNYVEZWBXAQUIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38F4N4/c1-21(38-16-11-25(35)19-38)26-7-6-24(17-27(26)31)28-8-5-23(18-36-28)4-3-22-9-14-37(15-10-22)20-29(12-2-13-29)30(32,33)34/h5-8,17-18,22,25H,1-4,9-16,19-20,35H2.
What are the key properties of 1-[1-[2-fluoro-4-[5-[2-[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]ethyl]-2-pyridinyl]phenyl]ethenyl]pyrrolidin-3-amine?
1-[1-[2-fluoro-4-[5-[2-[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]ethyl]-2-pyridinyl]phenyl]ethenyl]pyrrolidin-3-amine has a molecular weight of 530.65 g/mol, XLogP of 6.27, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[2-fluoro-4-[5-[2-[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]ethyl]-2-pyridinyl]phenyl]ethenyl]pyrrolidin-3-amine is sourced from PubChem (CID 138672726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).