N-(1-cyclopropylethenyl)-4-[1-(4-methyl-2-phenylpiperazin-1-yl)ethenyl]-3-[3-(trifluoromethyl)pyrrolidin-1-yl]aniline

C29H35F3N4 — CID 166820130

IUPACN-(1-cyclopropylethenyl)-4-[1-(4-methyl-2-phenylpiperazin-1-yl)ethenyl]-3-[3-(trifluoromethyl)pyrrolidin-1-yl]aniline
SMILESC=C(Nc1ccc(C(=C)N2CCN(C)CC2c2ccccc2)c(N2CCC(C(F)(F)F)C2)c1)C1CC1
InChIInChI=1S/C29H35F3N4/c1-20(22-9-10-22)33-25-11-12-26(27(17-25)35-14-13-24(18-35)29(30,31)32)21(2)36-16-15-34(3)19-28(36)23-7-5-4-6-8-23/h4-8,11-12,17,22,24,28,33H,1-2,9-10,13-16,18-19H2,3H3
InChIKeyZVEGCBWDGKLKIL-UHFFFAOYSA-N
MW496.62 g/mol
LogP6.37
Rot. Bonds7

About N-(1-cyclopropylethenyl)-4-[1-(4-methyl-2-phenylpiperazin-1-yl)ethenyl]-3-[3-(trifluoromethyl)pyrrolidin-1-yl]aniline

N-(1-cyclopropylethenyl)-4-[1-(4-methyl-2-phenylpiperazin-1-yl)ethenyl]-3-[3-(trifluoromethyl)pyrrolidin-1-yl]aniline (PubChem CID 166820130) has the molecular formula C29H35F3N4 and a molecular weight of 496.62 g/mol. Its IUPAC name is N-(1-cyclopropylethenyl)-4-[1-(4-methyl-2-phenylpiperazin-1-yl)ethenyl]-3-[3-(trifluoromethyl)pyrrolidin-1-yl]aniline.

Molecular Properties

Compound NameN-(1-cyclopropylethenyl)-4-[1-(4-methyl-2-phenylpiperazin-1-yl)ethenyl]-3-[3-(trifluoromethyl)pyrrolidin-1-yl]aniline
PubChem CID166820130
Molecular FormulaC29H35F3N4
Molecular Weight496.62 g/mol
Exact Mass496.28
IUPAC NameN-(1-cyclopropylethenyl)-4-[1-(4-methyl-2-phenylpiperazin-1-yl)ethenyl]-3-[3-(trifluoromethyl)pyrrolidin-1-yl]aniline
SMILESC=C(Nc1ccc(C(=C)N2CCN(C)CC2c2ccccc2)c(N2CCC(C(F)(F)F)C2)c1)C1CC1
InChIInChI=1S/C29H35F3N4/c1-20(22-9-10-22)33-25-11-12-26(27(17-25)35-14-13-24(18-35)29(30,31)32)21(2)36-16-15-34(3)19-28(36)23-7-5-4-6-8-23/h4-8,11-12,17,22,24,28,33H,1-2,9-10,13-16,18-19H2,3H3
InChIKeyZVEGCBWDGKLKIL-UHFFFAOYSA-N
XLogP6.37
TPSA21.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.62
LogP ≤ 56.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(1-cyclopropylethenyl)-4-[1-(4-methyl-2-phenylpiperazin-1-yl)ethenyl]-3-[3-(trifluoromethyl)pyrrolidin-1-yl]aniline?
The IUPAC name of N-(1-cyclopropylethenyl)-4-[1-(4-methyl-2-phenylpiperazin-1-yl)ethenyl]-3-[3-(trifluoromethyl)pyrrolidin-1-yl]aniline (CID 166820130) is N-(1-cyclopropylethenyl)-4-[1-(4-methyl-2-phenylpiperazin-1-yl)ethenyl]-3-[3-(trifluoromethyl)pyrrolidin-1-yl]aniline.
What is the SMILES notation for N-(1-cyclopropylethenyl)-4-[1-(4-methyl-2-phenylpiperazin-1-yl)ethenyl]-3-[3-(trifluoromethyl)pyrrolidin-1-yl]aniline?
The canonical SMILES for N-(1-cyclopropylethenyl)-4-[1-(4-methyl-2-phenylpiperazin-1-yl)ethenyl]-3-[3-(trifluoromethyl)pyrrolidin-1-yl]aniline is C=C(Nc1ccc(C(=C)N2CCN(C)CC2c2ccccc2)c(N2CCC(C(F)(F)F)C2)c1)C1CC1.
What is the InChIKey of N-(1-cyclopropylethenyl)-4-[1-(4-methyl-2-phenylpiperazin-1-yl)ethenyl]-3-[3-(trifluoromethyl)pyrrolidin-1-yl]aniline?
The InChIKey is ZVEGCBWDGKLKIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35F3N4/c1-20(22-9-10-22)33-25-11-12-26(27(17-25)35-14-13-24(18-35)29(30,31)32)21(2)36-16-15-34(3)19-28(36)23-7-5-4-6-8-23/h4-8,11-12,17,22,24,28,33H,1-2,9-10,13-16,18-19H2,3H3.
What are the key properties of N-(1-cyclopropylethenyl)-4-[1-(4-methyl-2-phenylpiperazin-1-yl)ethenyl]-3-[3-(trifluoromethyl)pyrrolidin-1-yl]aniline?
N-(1-cyclopropylethenyl)-4-[1-(4-methyl-2-phenylpiperazin-1-yl)ethenyl]-3-[3-(trifluoromethyl)pyrrolidin-1-yl]aniline has a molecular weight of 496.62 g/mol, XLogP of 6.37, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-cyclopropylethenyl)-4-[1-(4-methyl-2-phenylpiperazin-1-yl)ethenyl]-3-[3-(trifluoromethyl)pyrrolidin-1-yl]aniline is sourced from PubChem (CID 166820130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).